INTEDE - Interactome of Drug-Metabolizing Enzyme Database Title - 2D structure data (SDF format) for the drugs metabolized by DMEs Version 1.8.1 (2020.08.15) Provided by IDRB Lab of Innovative Drug Reasearch and Bioinformatics College of Pharmaceutical Sciences Zhejiang University https://idrblab.org/ Any question about data provided here, please contact with: Dr. Yin (yinjiayi@zju.edu.cn) and Dr. Li (lifengcheng@zju.edu.cn) -------------------------------------------------------------------------------------------------------- DR0001 Mevalonate-PP -OEChem-05042004102D 32 31 0 1 0 0 0 0 0999 V2000 8.5991 0.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 10.3312 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0991 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0991 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8312 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8312 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1720 0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9450 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9450 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4091 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5212 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 2 5 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 2 0 0 0 0 13 3 1 6 0 0 0 3 28 1 0 0 0 0 4 17 1 0 0 0 0 6 18 1 0 0 0 0 6 29 1 0 0 0 0 7 18 2 0 0 0 0 8 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 M END $$$$ DR0004 INS-339(II) -OEChem-05042004012D 8 5 0 0 0 0 0 0 0999 V2000 3.4030 -0.4330 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4330 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 3.4030 1.2990 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2.5369 -0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0670 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.9030 0.4330 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9030 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 4 8 1 0 0 0 0 M CHG 4 2 1 3 1 5 -1 6 -1 M END $$$$ DR0005 Chloroben -OEChem-05042004282D 12 12 0 0 0 0 0 0 0999 V2000 3.7320 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 M END $$$$ DR0006 Naphthoquinone beta -OEChem-05042003522D 18 19 0 0 0 0 0 0 0999 V2000 3.7320 -1.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -1.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 -0.3502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 1.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 9 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 M END $$$$ DR0007 E-3A -OEChem-05042004212D 44 47 0 1 0 0 0 0 0999 V2000 9.1857 2.1128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -2.1948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 0.8575 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 -0.1425 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 -0.6425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 -0.1425 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 1.1623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 -0.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 0.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -1.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2868 -0.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 -1.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -0.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -2.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -0.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -1.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 -0.9877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -1.0618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 0.2825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4875 1.2585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 1.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 1.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -1.0141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -0.7564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 1.4401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 0.7499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.0572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 0.7723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -2.2644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -1.5685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 1.8575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 2.4775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 1.8575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 -2.6877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -2.6846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7924 2.2406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3719 0.5347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3457 -2.8606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8787 -0.2970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 1 0 0 0 1 40 1 0 0 0 0 2 20 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 1 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 21 1 6 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 22 1 1 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 23 1 6 0 0 0 7 11 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 41 1 0 0 0 0 18 20 2 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 M END $$$$ DR0008 HY-126236 -OEChem-05042003572D 33 34 0 0 0 0 0 0 0999 V2000 5.4641 1.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 32 1 0 0 0 0 5 16 2 0 0 0 0 6 21 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 16 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 14 1 0 0 0 0 10 26 1 0 0 0 0 11 13 2 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 17 28 1 0 0 0 0 18 20 2 0 0 0 0 18 29 1 0 0 0 0 19 21 2 0 0 0 0 19 30 1 0 0 0 0 20 21 1 0 0 0 0 20 31 1 0 0 0 0 M END $$$$ DR0009 AZT-MP -OEChem-05042004252D 37 38 0 1 0 0 0 0 0999 V2000 7.7469 -3.1217 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.8858 -0.6571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1591 -2.3126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8089 0.9307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0768 3.9307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3347 -3.9307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5559 -2.5339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9379 -3.7094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0768 0.9307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 -2.4172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9428 2.4307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -2.3126 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2081 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 4.5768 -1.6082 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5768 -1.6082 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2678 -0.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0768 -0.0693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1646 -2.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2108 1.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9428 1.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2108 2.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0768 2.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3448 2.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9645 -1.5112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1892 -1.5112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9578 -0.1202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7014 -0.9093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5244 0.2122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6074 -2.6890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3355 -3.0132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6739 1.1207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4798 2.7407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6548 3.4676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8078 3.2407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0348 2.3938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9513 -3.8659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4911 -1.9173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 20 2 0 0 0 0 5 22 2 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 17 9 1 6 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 12 2 0 0 0 0 14 10 1 1 0 0 0 11 20 1 0 0 0 0 11 22 1 0 0 0 0 11 32 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 15 18 1 6 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 21 2 0 0 0 0 19 31 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 M CHG 2 12 1 13 -1 M END $$$$ DR0010 Nitrobenzanthrone -OEChem-05042004042D 30 33 0 0 0 0 0 0 0999 V2000 4.6660 -2.7726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3219 2.7726 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.1821 1.2692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3180 1.7726 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.5321 -0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4421 0.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4501 1.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 1.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3903 -1.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2814 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5480 1.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2558 -1.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1095 1.5727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3857 -2.3895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8280 -0.0013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5456 2.4167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 0.8821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7865 -1.6058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -2.4272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.0603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.6054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 4 1 0 0 0 0 3 4 2 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 14 2 0 0 0 0 8 10 1 0 0 0 0 8 17 2 0 0 0 0 9 12 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 19 2 0 0 0 0 12 16 1 0 0 0 0 13 16 2 0 0 0 0 13 22 1 0 0 0 0 14 18 1 0 0 0 0 14 23 1 0 0 0 0 15 18 2 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 20 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 19 21 1 0 0 0 0 19 28 1 0 0 0 0 20 21 2 0 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 M CHG 2 2 -1 4 1 M END $$$$ DR0011 BRN-3548355 -OEChem-05042004132D 28 28 0 0 0 0 0 0 0999 V2000 2.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 4 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 5 13 1 0 0 0 0 5 15 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 14 2 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 M END $$$$ DR0012 Benzotetronic acid -OEChem-05042004192D 18 19 0 0 0 0 0 0 0999 V2000 4.6660 -1.6377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.3623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.6377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 1.0170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -2.2923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 0.1723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.1952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.4706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 1.6723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 2 6 1 0 0 0 0 2 18 1 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 M END $$$$ DR0013 Methoxyamphetamine beta -OEChem-05042004062D 27 27 0 1 0 0 0 0 0999 V2000 2.8660 -2.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8450 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8660 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.9276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.2373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 0.8081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.8819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 4 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 8 10 2 0 0 0 0 8 20 1 0 0 0 0 9 11 2 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 M END $$$$ DR0014 Nitrobenzaldehyde -OEChem-05042004182D 16 16 0 0 0 0 0 0 0999 V2000 3.7320 2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 4 2 0 0 0 0 3 11 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 M CHG 2 1 -1 4 1 M END $$$$ DR0015 Nitrophenyl acetate -OEChem-05042003552D 20 20 0 0 0 0 0 0 0999 V2000 3.7320 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 5 1 0 0 0 0 3 5 2 0 0 0 0 4 12 2 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 M CHG 2 2 -1 5 1 M END $$$$ DR0016 Oxo-2-nonenal -OEChem-05042004242D 25 24 0 0 0 0 0 0 0999 V2000 5.4641 -1.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -0.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 0.9769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 M END $$$$ DR0017 ISO-901 -OEChem-05042003552D 56 59 0 1 0 0 0 0 0999 V2000 12.3180 2.2359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3100 0.5704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -2.0276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 -2.8937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 1.4365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3398 0.2044 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 10.8100 -0.2956 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 14.0719 -0.7956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9819 0.7113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0878 2.2737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8579 2.2495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3100 -1.1616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3398 -0.7956 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.3936 -1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3936 0.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2059 -1.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2059 0.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0719 0.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8100 -0.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1898 1.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3100 0.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3100 -1.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9899 1.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3100 0.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3100 -1.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8100 -0.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 -0.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 -1.1616 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8100 -0.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -0.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 -2.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 0.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2742 -1.4121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8562 -1.4096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6446 -1.6672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6446 1.0760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8562 0.8184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8073 -1.7705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6044 -1.7705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6088 -1.1056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6200 1.1074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6200 -1.6986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0854 2.8937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 1.1074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -1.6986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3936 1.9374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8602 2.8695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 -1.6986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6200 -1.6986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3926 -0.0835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7023 0.3150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2274 -0.5076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9177 -0.9062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.5646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 28 2 0 0 0 0 3 32 1 0 0 0 0 3 55 1 0 0 0 0 4 32 2 0 0 0 0 5 33 1 0 0 0 0 5 56 1 0 0 0 0 6 33 2 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 20 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 9 41 1 0 0 0 0 10 19 1 0 0 0 0 10 24 2 0 0 0 0 11 21 1 0 0 0 0 11 24 1 0 0 0 0 11 44 1 0 0 0 0 12 24 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 28 1 0 0 0 0 29 13 1 6 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 22 25 1 0 0 0 0 22 42 1 0 0 0 0 23 26 2 0 0 0 0 23 43 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 29 32 1 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 33 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 M END $$$$ DR0018 CTK1G9578 -OEChem-05042003572D 47 50 0 1 0 0 0 0 0999 V2000 8.6500 2.1767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 -0.5785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6610 -0.0785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -0.0785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 0.9215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7510 -0.5854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6610 0.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 1.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -1.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 0.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -0.9979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 0.3465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -0.9238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 1.5041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 0.8138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.8964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.8964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -0.9502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -0.6925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -2.2004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -1.5046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.0067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.8362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 0.4454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 0.4607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.9215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.5415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.9215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6475 -2.7678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 0.4098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 1.0346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 0.4194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4103 -2.6527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2085 -2.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 0.0360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -0.6506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 22 1 1 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 23 1 6 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 24 1 6 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 1 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 1 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 14 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 17 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 17 2 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 20 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 M END $$$$ DR0020 Fluorouracilo -OEChem-05042004062D 12 12 0 0 0 0 0 0 0999 V2000 2.0000 1.3100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 12 1 0 0 0 0 M END $$$$ DR0021 Methoxybufotenin -OEChem-05042003592D 34 35 0 0 0 0 0 0 0999 V2000 2.8660 -0.1311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -1.9358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0102 1.7809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 0.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6995 0.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -1.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9887 1.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3423 2.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7004 1.2438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1072 0.7115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7201 0.2107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3133 0.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6139 -1.1311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6029 -2.5252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.9411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1165 1.3804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5953 2.1150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8608 2.5938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8038 2.9392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 2.9866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8808 2.1111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.0942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.1680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 22 1 0 0 0 0 3 7 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 2 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 11 1 0 0 0 0 9 21 1 0 0 0 0 10 12 2 0 0 0 0 10 23 1 0 0 0 0 11 13 2 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 M END $$$$ DR0022 O-Benzylguanine -OEChem-05042004132D 29 31 0 0 0 0 0 0 0999 V2000 4.2690 0.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 -1.1353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 -2.7447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6648 -1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 0.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 -0.0226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2738 -0.5459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2848 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 4.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 2 21 1 0 0 0 0 3 8 2 0 0 0 0 3 15 1 0 0 0 0 4 10 1 0 0 0 0 4 12 2 0 0 0 0 5 10 1 0 0 0 0 5 15 2 0 0 0 0 6 15 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 22 1 0 0 0 0 13 16 1 0 0 0 0 13 23 1 0 0 0 0 14 17 2 0 0 0 0 14 24 1 0 0 0 0 16 18 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 M END $$$$ DR0023 Hydroxy-cholesten-one -OEChem-05042003542D 73 76 0 1 0 0 0 0 0999 V2000 7.4149 -3.3623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -0.3308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -1.3308 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -1.8308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -1.3308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 -0.0261 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 0.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -1.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -1.8376 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6610 -0.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 -0.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -2.8723 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6500 0.9244 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 0.6692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -3.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -1.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 -0.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6285 1.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9821 1.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -1.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -3.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -2.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9391 2.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9176 2.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2283 3.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2068 3.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5605 3.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -2.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -2.2501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 -0.9058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1790 0.1058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 0.6441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 0.6441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -2.2024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -1.9448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 0.2518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 -0.4385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -1.2455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.4161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5491 -3.4923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0433 0.7966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 0.6692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.2892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 0.6692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -3.8760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -3.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 -0.8069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 -0.7915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 -0.8425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 -0.2177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6490 0.5110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2423 1.0433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4436 2.0828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5681 2.1302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5207 1.2547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -1.2162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -1.9029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -4.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4220 -3.9822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9186 2.7008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3253 2.1685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9382 1.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5315 2.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4209 3.8272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3347 2.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8135 3.5720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0790 4.0508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0219 4.3963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1464 4.4437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0990 3.5682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13 1 1 6 0 0 0 1 62 1 0 0 0 0 2 24 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 1 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 30 1 6 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 31 1 1 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 6 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 33 1 6 0 0 0 8 11 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 12 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 1 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 17 1 0 0 0 0 13 42 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 6 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 23 2 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 22 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 25 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 24 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 24 1 0 0 0 0 23 61 1 0 0 0 0 25 26 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 27 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 M END $$$$ DR0024 SN-38 -OEChem-05042003512D 49 53 0 1 0 0 0 0 0999 V2000 5.9302 4.8485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8242 3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3162 3.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7002 4.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7760 -4.3452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1822 1.7792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4598 -0.5214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0482 1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9143 2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8243 3.2861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4452 1.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8503 0.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8390 0.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0482 3.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9143 1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1822 2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4138 -0.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3142 2.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0322 4.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8323 4.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0152 -1.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4181 -0.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0451 -1.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8042 1.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5606 -2.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 -2.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1870 -3.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2598 -3.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0798 1.6130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9087 0.8014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4512 1.4692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7845 2.0103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7937 2.8073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8142 4.9011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4230 4.2052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4690 -0.2089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8184 -0.6693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2709 1.8703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4880 1.0208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3376 1.2379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1280 2.7340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9432 -2.6127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4368 -1.4760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7408 -2.2984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5632 -1.9944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3076 -2.2620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6257 -3.8222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1380 -4.8485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 10 2 1 1 0 0 0 2 42 1 0 0 0 0 3 16 2 0 0 0 0 4 20 2 0 0 0 0 5 28 1 0 0 0 0 5 49 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 7 13 2 0 0 0 0 7 23 1 0 0 0 0 8 13 1 0 0 0 0 8 15 2 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 18 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 32 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 24 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 21 23 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 27 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 28 2 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 29 2 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 29 48 1 0 0 0 0 M END $$$$ DR0025 NSC-6113 -OEChem-05042003522D 21 22 0 0 0 0 0 0 0999 V2000 7.1279 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 1.3940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 10 2 0 0 0 0 3 11 2 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 14 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 M END $$$$ DR0026 Phenanthrenequinone -OEChem-05042004262D 24 26 0 0 0 0 0 0 0999 V2000 6.3981 -1.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 1.7569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4421 0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5480 2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4501 1.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1095 2.0606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9754 0.4060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.9392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5456 2.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.5483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9882 2.0717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.1175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 2 0 0 0 0 4 6 1 0 0 0 0 4 10 2 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 8 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 15 2 0 0 0 0 13 21 1 0 0 0 0 14 16 2 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 M END $$$$ DR0027 Abacavir -OEChem-05042004102D 39 42 0 1 0 0 0 0 0999 V2000 8.0524 3.8231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 -0.0159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 -1.6254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.3206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.1794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 -3.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -4.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3919 0.9346 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3435 1.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3452 2.2420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8055 1.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3947 2.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1552 2.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6648 -0.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8414 -3.7590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2953 -2.7100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8204 -3.5327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4280 -4.5852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3779 -4.5852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7794 0.8387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4713 0.6353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9602 1.3057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2493 2.8545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -3.1306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1855 1.7457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2041 3.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4261 2.2707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7515 2.9982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2848 -0.8206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5547 4.1866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.7994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 37 1 0 0 0 0 2 8 1 0 0 0 0 2 16 1 0 0 0 0 2 31 1 0 0 0 0 11 3 1 1 0 0 0 3 17 1 0 0 0 0 3 20 1 0 0 0 0 4 18 1 0 0 0 0 4 20 2 0 0 0 0 5 16 1 0 0 0 0 5 21 2 0 0 0 0 6 17 2 0 0 0 0 6 21 1 0 0 0 0 7 21 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 1 0 0 0 13 30 1 0 0 0 0 14 15 2 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 M END $$$$ DR0028 Abemaciclib -OEChem-05042004132D 69 73 0 0 0 0 0 0 0999 V2000 14.1244 -2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9366 0.5547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9366 -1.0547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2473 1.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5202 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2258 1.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5794 2.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5202 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 2.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 2.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 2.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 2.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4399 2.0946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3536 1.1048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8324 1.8393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0979 2.3182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0409 2.6636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1654 2.7110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1180 1.8355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5202 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1402 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5202 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7214 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 36 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 16 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 23 1 0 0 0 0 6 23 2 0 0 0 0 6 24 1 0 0 0 0 7 22 1 0 0 0 0 7 31 2 0 0 0 0 8 31 1 0 0 0 0 8 35 1 0 0 0 0 8 68 1 0 0 0 0 9 34 2 0 0 0 0 9 35 1 0 0 0 0 10 35 2 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 17 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 18 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 19 53 1 0 0 0 0 20 24 2 0 0 0 0 20 27 1 0 0 0 0 21 29 2 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 32 1 0 0 0 0 24 30 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 28 2 0 0 0 0 27 62 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 29 31 1 0 0 0 0 29 63 1 0 0 0 0 30 33 2 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 37 69 1 0 0 0 0 M END $$$$ DR0030 Abiraterone acetate -OEChem-05042004312D 62 66 0 1 0 0 0 0 0999 V2000 3.7320 -3.0814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -1.5781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6712 2.3829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -1.0291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2591 -1.5291 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1251 -1.0291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1251 -0.0291 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4831 -1.5359 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3931 -0.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2591 0.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2752 -2.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0713 -1.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4750 -2.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5562 -0.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0713 0.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3771 -3.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1251 0.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4908 -0.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6550 -0.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5396 -3.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6084 -1.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -2.5847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3820 1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7142 1.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3605 1.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -2.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0248 2.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0033 3.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1292 -0.6041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9985 -1.9484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2151 -1.8743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1810 0.5535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7825 -0.1367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6576 0.9459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8606 0.9459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4932 -3.1510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8843 -2.4551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8203 -1.9007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6087 -1.6430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9644 -0.5052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1663 -0.4898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3795 -3.7183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7451 0.9709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1251 1.5909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5051 0.9709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1108 -0.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4956 0.0840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8708 -0.5312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2750 -0.5291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1423 -3.6032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9406 -3.6001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4038 -0.9145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9967 -1.6012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0648 -2.2716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1075 1.8426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7746 0.9709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6108 3.3825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1959 3.7166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 -2.5366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -3.3826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -3.6128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22 1 1 1 0 0 0 1 26 1 0 0 0 0 2 26 2 0 0 0 0 3 25 1 0 0 0 0 3 28 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 30 1 6 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 31 1 1 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 32 1 6 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 1 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 1 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 16 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 19 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 16 2 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 19 2 0 0 0 0 15 23 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 22 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 27 2 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 M END $$$$ DR0031 Acalabrutinib -OEChem-05042004272D 58 62 0 1 0 0 0 0 0999 V2000 2.9940 2.9503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3460 -4.1027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4955 3.8137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 1.7484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3548 1.2484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0930 0.7485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9590 -0.7515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9924 -3.5646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2816 -4.7213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0819 3.0037 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0335 3.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0352 4.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0847 4.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7712 2.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 0.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4955 3.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7712 0.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9590 2.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9590 0.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0819 -0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0930 1.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9970 4.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0604 -0.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4140 -1.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3710 -1.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7247 -2.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7032 -2.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4985 5.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0139 -3.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3030 -4.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6352 -5.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9459 -6.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5922 -5.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9244 -6.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2421 2.8722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1613 2.7044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6502 3.3748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6517 4.2452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1652 4.9173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3378 5.1877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5483 4.9327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9590 2.8684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5560 2.0584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4744 -0.2516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8074 -1.1232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4220 -1.0616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4959 -1.0616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9777 -1.7914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3106 -2.6631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 6.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6909 6.9536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4625 6.1071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4064 -3.1031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0285 -5.1315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5318 -6.6714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1989 -5.7997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1170 -7.0055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 29 2 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 3 16 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 18 1 0 0 0 0 5 14 2 0 0 0 0 5 17 1 0 0 0 0 6 19 2 0 0 0 0 6 21 1 0 0 0 0 7 19 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 8 29 1 0 0 0 0 8 31 1 0 0 0 0 8 54 1 0 0 0 0 9 31 1 0 0 0 0 9 34 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 36 1 6 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 22 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 43 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 44 1 0 0 0 0 22 28 3 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 33 35 2 0 0 0 0 33 56 1 0 0 0 0 34 35 1 0 0 0 0 34 57 1 0 0 0 0 35 58 1 0 0 0 0 M END $$$$ DR0032 Acebutolol -OEChem-05042003592D 52 52 0 1 0 0 0 0 0999 V2000 7.1962 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 7 1 0 0 0 0 2 38 1 0 0 0 0 3 21 2 0 0 0 0 4 22 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 29 1 0 0 0 0 6 15 1 0 0 0 0 6 22 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 39 1 0 0 0 0 17 18 2 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 23 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 24 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 M END $$$$ DR0033 Aceclofenac -OEChem-05042004282D 36 37 0 0 0 0 0 0 0999 V2000 2.0000 -2.6550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.6550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 16 1 0 0 0 0 3 22 1 0 0 0 0 4 16 2 0 0 0 0 5 23 1 0 0 0 0 5 36 1 0 0 0 0 6 23 2 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 10 16 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 14 1 0 0 0 0 11 27 1 0 0 0 0 12 15 1 0 0 0 0 12 28 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 19 31 1 0 0 0 0 20 21 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 23 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 M END $$$$ DR0034 Acefylline -OEChem-05042004272D 27 28 0 0 0 0 0 0 0999 V2000 3.7320 1.4801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 2.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5013 0.6972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.2848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.3247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 1.2353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8344 1.8550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2411 1.3227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -0.5199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 -2.5199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.1399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -2.5199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.0170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.7901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.0569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7508 2.5199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 12 2 0 0 0 0 3 17 1 0 0 0 0 3 27 1 0 0 0 0 4 17 2 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 M END $$$$ DR0035 Acemetacin -OEChem-05042003592D 47 49 0 0 0 0 0 0 0999 V2000 10.6350 -4.2603 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0531 -4.1797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3638 1.7699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0746 0.6132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3388 4.2090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9851 3.6710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -2.4849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -1.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 0.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 -1.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 -3.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6995 -3.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0531 0.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3673 -2.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0102 -4.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3458 -3.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9887 -4.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6565 -4.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6960 2.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0066 3.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2679 -0.2169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1035 0.5630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 -2.3002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6139 -1.6802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 -1.0602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.4902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1747 -2.3080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5961 -5.0536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7599 -2.6421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1813 -5.3877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.6432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.7171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1490 2.8062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3134 2.0263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5314 4.7984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 18 1 0 0 0 0 2 27 1 0 0 0 0 3 17 2 0 0 0 0 4 21 1 0 0 0 0 4 28 1 0 0 0 0 5 21 2 0 0 0 0 6 29 1 0 0 0 0 6 47 1 0 0 0 0 7 29 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 13 21 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 18 2 0 0 0 0 14 32 1 0 0 0 0 15 19 2 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 22 38 1 0 0 0 0 23 25 2 0 0 0 0 23 39 1 0 0 0 0 24 26 2 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 28 29 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M END $$$$ DR0036 G-23350 -OEChem-05042004192D 41 43 0 1 0 0 0 0 0999 V2000 4.6660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 -1.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.8622 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3981 0.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1860 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7272 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5331 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 0.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8841 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6441 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -2.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 18 1 0 0 0 0 2 12 1 0 0 0 0 2 40 1 0 0 0 0 3 14 2 0 0 0 0 4 17 2 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 17 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 18 1 0 0 0 0 13 21 2 0 0 0 0 15 19 1 0 0 0 0 15 30 1 0 0 0 0 16 20 2 0 0 0 0 16 31 1 0 0 0 0 17 23 1 0 0 0 0 18 24 2 0 0 0 0 19 22 2 0 0 0 0 19 32 1 0 0 0 0 20 22 1 0 0 0 0 20 33 1 0 0 0 0 21 25 1 0 0 0 0 21 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 24 26 1 0 0 0 0 24 38 1 0 0 0 0 25 26 2 0 0 0 0 25 39 1 0 0 0 0 26 41 1 0 0 0 0 M CHG 2 5 -1 7 1 M END $$$$ DR0037 Acetaminophen -OEChem-05042003592D 20 20 0 0 0 0 0 0 0999 V2000 2.8660 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 20 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 10 11 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 M END $$$$ DR0038 INS-260 -OEChem-05042003592D 8 7 0 0 0 0 0 0 0999 V2000 3.7320 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 2 4 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 M END $$$$ DR0039 Acetohexamide -OEChem-05042003592D 42 43 0 0 0 0 0 0 0999 V2000 3.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1996 2.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9966 2.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1215 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6762 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0747 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9966 4.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1996 4.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0747 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6762 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 15 1 0 0 0 0 2 14 2 0 0 0 0 5 21 2 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 34 1 0 0 0 0 7 14 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 17 20 2 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 M END $$$$ DR0041 Acetylcholine chloride -OEChem-05042004222D 27 25 0 0 0 0 0 0 0999 V2000 2.8850 0.0000 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 4.0010 4.4030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 2.9030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.9030 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.2690 4.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 3.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 4.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 3.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 3.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 3.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 4.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6675 4.8779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8705 4.8779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 3.9399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 2.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4399 5.0790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5930 5.3059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 4.4590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 2.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2130 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4399 3.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 3.4280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5335 3.4280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0431 3.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2700 4.7130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4231 4.9399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 10 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 M CHG 2 1 -1 4 1 M END $$$$ DR0043 Acriflavinium chloride -OEChem-05042004262D 32 33 0 0 0 0 0 0 0999 V2000 3.8128 0.0000 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 4.0682 5.2094 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.5984 5.2336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5381 5.2336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9343 4.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2022 4.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9343 3.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2022 3.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0682 3.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8282 5.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3083 5.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0682 6.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8282 3.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3083 3.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7343 4.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4022 4.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7343 3.6886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4022 3.6886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0682 2.5894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8210 5.8640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3154 5.8640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6882 6.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0682 6.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4482 6.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8210 2.5548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3154 2.5548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2700 3.3765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8665 3.3765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1365 4.9256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5960 5.8535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5405 5.8535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 3 15 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 16 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 19 1 0 0 0 0 10 15 2 0 0 0 0 10 20 1 0 0 0 0 11 16 2 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 17 2 0 0 0 0 13 25 1 0 0 0 0 14 18 2 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 M CHG 2 1 -1 2 1 M END $$$$ DR0044 MGI-114 -OEChem-05042003562D 36 38 0 1 0 0 0 0 0999 V2000 7.7221 -1.0374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5881 0.4626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6067 1.1677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8561 -1.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3561 -2.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3561 -2.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7221 -1.0374 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9900 -1.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9900 -0.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7221 -0.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2221 -1.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8561 0.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1240 -1.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2530 0.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6469 1.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6581 1.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2745 0.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1581 2.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4637 -3.0140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9387 -2.1914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7735 -2.1914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2484 -3.0140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6852 -2.2135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5321 -2.4404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7590 -1.5935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8140 -1.0005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5871 -1.8474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4340 -2.0744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0321 -1.5744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0609 1.8958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7482 0.0958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5058 -0.1518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6951 2.7135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8481 2.9404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6212 2.0935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 6 0 0 0 1 29 1 0 0 0 0 2 10 2 0 0 0 0 3 17 1 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 15 2 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 16 18 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 M END $$$$ DR0045 Ademetionine -OEChem-05042004072D 50 52 0 1 0 0 0 0 0999 V2000 7.6651 1.7140 0.0000 S 0 3 3 0 0 0 0 0 0 0 0 0 5.9405 0.5359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 2.7982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4026 1.0403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9209 2.6565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2137 1.0754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.7220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.3314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0952 3.4731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9422 1.5359 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9917 1.8466 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4026 1.0386 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9889 0.2286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7523 2.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4752 2.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3880 1.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7679 0.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1980 2.4784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -2.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1109 2.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 1.2535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 2.2842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 1.5915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -0.2106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 2.6357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 2.5538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8227 2.8138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0299 2.7318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 3.2582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 1.5778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.5267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0404 1.3786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8332 1.4606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1512 0.6555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8317 0.1026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3846 0.7830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6321 2.7316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5974 3.8367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5293 3.7263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.7167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.8367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4869 2.4034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 22 1 0 0 0 0 2 13 1 0 0 0 0 2 16 1 0 0 0 0 14 3 1 6 0 0 0 3 36 1 0 0 0 0 15 4 1 6 0 0 0 4 37 1 0 0 0 0 5 26 1 0 0 0 0 5 50 1 0 0 0 0 6 26 2 0 0 0 0 16 7 1 1 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 20 2 0 0 0 0 8 23 1 0 0 0 0 9 19 2 0 0 0 0 9 27 1 0 0 0 0 24 10 1 6 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 25 1 0 0 0 0 11 27 2 0 0 0 0 12 25 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 1 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 21 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 23 1 0 0 0 0 20 38 1 0 0 0 0 21 24 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 27 47 1 0 0 0 0 M CHG 1 1 1 M END $$$$ DR0046 Adenosine -OEChem-05042004222D 32 34 0 1 0 0 0 0 0999 V2000 5.9405 0.8252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4026 1.3296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 3.0874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 2.0032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.4327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.0422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4026 1.3278 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9889 0.5178 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9917 2.1358 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9422 1.8252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7523 2.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 1.8807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 0.0786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 2.5735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 2.9250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 2.8430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 1.8670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 3.5474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.2374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1674 2.3668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.5474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 10 2 1 6 0 0 0 2 26 1 0 0 0 0 12 3 1 6 0 0 0 3 27 1 0 0 0 0 4 14 1 0 0 0 0 4 29 1 0 0 0 0 11 5 1 1 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 16 2 0 0 0 0 6 17 1 0 0 0 0 7 15 2 0 0 0 0 7 19 1 0 0 0 0 8 18 1 0 0 0 0 8 19 2 0 0 0 0 9 18 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 1 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 17 1 0 0 0 0 16 28 1 0 0 0 0 17 18 2 0 0 0 0 19 30 1 0 0 0 0 M END $$$$ DR0047 Adenosine phosphate -OEChem-05042004222D 37 39 0 1 0 0 0 0 0999 V2000 8.4752 2.5896 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.9405 0.8252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4026 1.3296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 3.0874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 2.0032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2852 3.1760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0615 1.7796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 3.3996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.4327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.0422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4026 1.3278 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9917 2.1358 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9889 0.5178 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9422 1.8252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7523 2.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 1.8807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 2.5735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 0.0786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 2.9250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 2.8430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 1.8670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 3.5474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.2374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.5474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8512 2.9228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8084 1.2136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 14 3 1 6 0 0 0 3 30 1 0 0 0 0 15 4 1 6 0 0 0 4 31 1 0 0 0 0 5 18 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 16 9 1 1 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 20 2 0 0 0 0 10 21 1 0 0 0 0 11 19 2 0 0 0 0 11 23 1 0 0 0 0 12 22 1 0 0 0 0 12 23 2 0 0 0 0 13 22 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 18 1 1 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 19 21 1 0 0 0 0 20 32 1 0 0 0 0 21 22 2 0 0 0 0 23 33 1 0 0 0 0 M END $$$$ DR0048 Adinazolam -OEChem-05042004082D 43 46 0 0 0 0 0 0 0999 V2000 2.0000 0.5504 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8374 -0.7766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4906 -3.4247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3374 1.4141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9517 -1.9379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4235 -1.0630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9365 -0.3427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9734 -1.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7384 -0.3427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7139 0.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2518 -2.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9609 0.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3374 1.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1839 -1.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7234 0.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9036 2.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1862 -0.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9544 0.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -4.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4510 -3.7034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4669 3.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9063 2.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0330 4.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4725 3.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0358 4.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9068 -1.9385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6846 -2.7039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5195 0.3632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3475 1.1170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3288 -1.6657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5925 1.5606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7334 -1.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3398 -3.6696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3216 -4.5462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1982 -4.5644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 -4.2989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0464 -3.8763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6238 -3.1080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0851 3.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5571 1.8775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3822 4.5545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 3.3371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7668 4.6756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 11 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 12 1 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 30 1 0 0 0 0 15 18 2 0 0 0 0 15 31 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 24 2 0 0 0 0 22 40 1 0 0 0 0 23 25 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 M END $$$$ DR0049 Adriamycin -OEChem-05042004112D 70 73 0 1 0 0 0 0 0999 V2000 4.4351 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 6.3327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.3327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2925 3.4071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 4.3327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8878 7.8400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3748 5.8801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8058 2.5489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8056 2.5798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7143 9.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2616 7.3874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5769 11.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 3.3327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 5.8327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7791 4.2808 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8711 4.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6710 4.8189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7711 6.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6429 5.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.8327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1350 4.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 4.3327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4030 4.8327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4030 5.8327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7596 7.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2924 3.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5031 6.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6198 7.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4915 7.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 6.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2923 3.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5917 8.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3956 7.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4835 9.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3916 8.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4543 10.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3333 9.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3833 11.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3291 10.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5538 12.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3307 5.5217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2598 4.8948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6643 4.2066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8957 4.2410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2788 4.9414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 4.2501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 4.9404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 4.0227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.2127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6726 3.3976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 6.8697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.6427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 5.7958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 3.0227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 3.0227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8716 3.6590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1752 4.0468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.6427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8807 8.4599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3820 5.2602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8702 9.1578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4255 2.5893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3737 11.7044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8636 10.8670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1736 12.0178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5395 12.6233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9340 11.9892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4351 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 70 1 0 0 0 0 14 2 1 6 0 0 0 20 2 1 1 0 0 0 3 20 1 0 0 0 0 3 24 1 0 0 0 0 15 4 1 6 0 0 0 4 52 1 0 0 0 0 23 5 1 6 0 0 0 5 60 1 0 0 0 0 6 25 1 0 0 0 0 6 61 1 0 0 0 0 7 27 1 0 0 0 0 7 62 1 0 0 0 0 8 26 2 0 0 0 0 9 31 1 0 0 0 0 9 64 1 0 0 0 0 10 32 2 0 0 0 0 11 33 2 0 0 0 0 12 36 1 0 0 0 0 12 40 1 0 0 0 0 22 13 1 6 0 0 0 13 56 1 0 0 0 0 13 57 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 0 0 0 0 18 25 1 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 30 1 6 0 0 0 24 51 1 0 0 0 0 25 28 2 0 0 0 0 26 31 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 36 38 2 0 0 0 0 37 39 2 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 38 65 1 0 0 0 0 39 66 1 0 0 0 0 40 67 1 0 0 0 0 40 68 1 0 0 0 0 40 69 1 0 0 0 0 M END $$$$ DR0052 Agmatine -OEChem-05042003592D 23 22 0 0 0 0 0 0 0999 V2000 4.2690 0.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.9050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 1.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 1.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 -0.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 -0.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -0.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -0.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 1.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 1.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9399 -1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 2 0 0 0 0 2 8 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 9 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 9 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 M END $$$$ DR0053 Agomelatine -OEChem-05042004292D 35 36 0 0 0 0 0 0 0999 V2000 2.8660 1.0099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9270 -1.5547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1951 -1.5346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 0.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 -0.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2067 -0.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 3.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0553 -2.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0437 -3.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7372 0.0900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1277 -0.6048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8160 -0.6494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4254 0.0454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 3.6645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 2.8428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6546 -1.8384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4238 -3.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0366 -3.6645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6637 -3.0517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.0468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.8199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.9729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 18 1 0 0 0 0 2 16 2 0 0 0 0 3 8 1 0 0 0 0 3 16 1 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 2 0 0 0 0 5 8 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 13 1 0 0 0 0 9 23 1 0 0 0 0 10 14 2 0 0 0 0 10 24 1 0 0 0 0 11 13 2 0 0 0 0 11 25 1 0 0 0 0 12 15 2 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 15 28 1 0 0 0 0 16 17 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 M END $$$$ DR0054 Ajmaline -OEChem-05042004222D 50 55 0 1 0 0 0 0 0999 V2000 3.8076 1.8817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6812 0.2939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1798 -0.2724 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.0899 -1.2279 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.5153 0.0814 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4862 1.1691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9169 0.5368 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6105 -0.9047 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7056 -1.8908 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7782 -0.7278 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5142 1.1740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0846 0.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8734 -1.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2750 -1.2585 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0121 -0.4493 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6645 0.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4016 -0.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2531 -1.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0952 0.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0983 -2.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5693 -0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5621 -2.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2629 0.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0661 1.7906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7347 1.3671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1601 -1.6255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9683 -2.6992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6312 -1.5650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7523 1.7465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3169 1.2886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5588 1.0423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2594 -1.8002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8518 -2.3335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4666 -1.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6185 -0.5782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 -1.3801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2748 -0.8468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9684 2.4804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2868 1.3034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4784 -2.2331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1036 -2.8478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7183 -2.2226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2876 0.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3777 -1.4943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9725 -2.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7537 -3.0071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1518 -2.2259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8481 0.9976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3936 -0.4013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 6 0 0 0 1 39 1 0 0 0 0 15 2 1 6 0 0 0 2 44 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 4 20 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 6 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 25 1 6 0 0 0 7 12 1 0 0 0 0 7 26 1 6 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 27 1 6 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 28 1 1 0 0 0 10 29 1 1 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 1 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 23 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 24 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 M END $$$$ DR0055 Albendazole -OEChem-05042003592D 33 34 0 0 0 0 0 0 0999 V2000 4.5981 1.1690 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.2260 -0.6970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7260 -1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 0.9737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -0.6357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7260 0.1690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 0.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2260 -0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7260 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3350 1.5630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.4510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.6410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.6440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.6440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.1321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0360 0.7059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1890 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0360 -2.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2629 -1.2530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 17 2 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 20 1 0 0 0 0 5 8 1 0 0 0 0 5 12 2 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 6 30 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 19 1 0 0 0 0 11 14 2 0 0 0 0 11 21 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 M END $$$$ DR0056 Alclometasone -OEChem-05042004172D 57 60 0 1 0 0 0 0 0999 V2000 7.4149 -3.0268 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0319 1.2610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 0.5046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.4874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8566 2.4768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.0046 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -0.9954 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -1.4954 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -0.9954 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 0.3094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 -1.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 0.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 -0.4954 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 0.0046 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7510 -1.5022 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5431 -2.5369 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 1.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -3.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -2.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 0.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -0.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 -0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -3.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0465 1.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -1.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -2.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.8406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -1.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 -0.5704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.8670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -1.6093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 0.9796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 0.9796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2046 -1.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.6246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5491 -3.1568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.0046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.6246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.0046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -3.5406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -3.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -1.1154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5429 -0.4954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 0.1246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 -0.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 0.1177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 -0.4975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4476 1.7210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 -0.3183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 1.1246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.7135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7757 2.4482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4502 1.7206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -1.1499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7928 3.0935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17 1 1 6 0 0 0 11 2 1 6 0 0 0 2 50 1 0 0 0 0 15 3 1 1 0 0 0 3 52 1 0 0 0 0 4 21 2 0 0 0 0 5 26 1 0 0 0 0 5 57 1 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 1 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 6 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 30 1 1 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 31 1 6 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 22 1 6 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 20 1 0 0 0 0 16 23 1 1 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 27 2 0 0 0 0 24 51 1 0 0 0 0 25 28 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 M END $$$$ DR0057 BRN-3224996 -OEChem-05042004212D 54 57 0 1 0 0 0 0 0999 V2000 4.7950 0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 1.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9821 2.2787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9391 2.6912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -0.7208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5271 -1.2208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 0.2792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6610 -0.7208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7510 -1.2277 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6610 0.2792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 0.5839 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 -1.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -2.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 -0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -2.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 -0.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6500 1.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -1.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -2.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6285 1.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.5661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -1.6402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 -0.2958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.8992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.2541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.2541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9018 1.0232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.5925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -1.3348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -2.8427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -2.1468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.6356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.1939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -3.2661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -3.2630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 -0.1969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 -0.1816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9300 1.5892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 -0.2325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 -0.2229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -0.6063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -1.2929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.4390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 1.3992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6490 1.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2423 1.6533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5458 2.8190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 1 0 0 0 1 51 1 0 0 0 0 2 20 2 0 0 0 0 3 22 2 0 0 0 0 4 25 2 0 0 0 0 5 26 1 0 0 0 0 5 54 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 27 1 6 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 28 1 1 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 1 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 6 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 10 21 1 1 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 22 1 1 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 24 2 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 23 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 M END $$$$ DR0059 Alectinib hydrochloride -OEChem-05042004182D 72 76 0 0 0 0 0 0 0999 V2000 6.9055 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 14.5021 7.0673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3235 4.2236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6154 6.0089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5474 6.6439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 7.4511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.7594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5700 6.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2647 5.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8980 7.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2874 5.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9207 6.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2505 7.0768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6380 5.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9197 6.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2724 6.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8527 7.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2194 5.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9351 6.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6107 5.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3161 4.8066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9634 5.9178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9937 7.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0426 8.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2956 4.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6325 5.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8301 7.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1967 6.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9693 5.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9824 4.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6629 6.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2877 5.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6537 7.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6697 3.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2734 5.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9543 6.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9772 6.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9867 5.9731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2887 4.8605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8790 5.3961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4226 7.5034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6636 7.7468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7628 4.9377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5218 4.6944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8967 7.5806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3064 7.0450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8287 8.2157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2384 7.6801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6948 5.5728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4538 5.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1198 7.1577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4086 7.2852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4544 8.1608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5788 8.2067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6491 8.1838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9137 8.6614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4362 7.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0972 4.0104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3546 8.1384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5956 8.3818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2207 5.4955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8110 6.0311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4656 8.0711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5287 3.7676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3660 4.5479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4856 4.5533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4695 7.6898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0808 3.3048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4759 2.5221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2586 2.9171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8600 4.8872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9055 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 72 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 26 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 16 1 0 0 0 0 6 31 1 0 0 0 0 6 63 1 0 0 0 0 7 37 3 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 38 1 0 0 0 0 9 11 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 12 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 19 2 0 0 0 0 14 21 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 16 22 2 0 0 0 0 17 27 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 28 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 25 2 0 0 0 0 21 30 1 0 0 0 0 22 26 1 0 0 0 0 22 29 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 30 34 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 33 1 0 0 0 0 32 35 2 0 0 0 0 32 66 1 0 0 0 0 33 36 2 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 36 1 0 0 0 0 35 71 1 0 0 0 0 36 37 1 0 0 0 0 M END $$$$ DR0060 Alfacalcidol -OEChem-05042004162D 73 75 0 1 0 0 0 0 0999 V2000 2.0000 -4.8465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.8465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1535 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4103 1.4582 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 0.1535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9939 0.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 2.4087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6995 2.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0531 3.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0102 3.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9887 3.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2993 4.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2778 4.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6315 5.4665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3465 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -4.3465 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 -4.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2500 1.5901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5540 -0.6917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4548 0.2388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4548 1.0682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1593 -0.7182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9477 -0.4605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 2.1284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 2.1284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1143 2.2809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 2.1535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 2.1535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.7361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.0458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.2611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.4291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7201 1.9953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3133 2.5276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5146 3.5671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6391 3.6145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 2.7390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9896 4.1851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3963 3.6528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0092 3.1520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6025 3.6843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4919 5.3115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.7639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.4542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4057 4.3218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8845 5.0563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1500 5.5351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0929 5.8806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2174 5.9280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1700 5.0524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.9665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.9665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -5.3215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -5.3215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.1565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.4665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.4665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26 1 1 6 0 0 0 1 72 1 0 0 0 0 27 2 1 1 0 0 0 2 73 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 1 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 30 1 6 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 6 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 12 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 6 0 0 0 9 38 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 19 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 20 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 21 2 0 0 0 0 19 56 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 57 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 26 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 27 1 0 0 0 0 23 29 2 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 28 1 0 0 0 0 26 66 1 0 0 0 0 27 28 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 M END $$$$ DR0061 Alfentanil -OEChem-05042004152D 62 64 0 0 0 0 0 0 0999 V2000 3.1261 3.0147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6261 3.8807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 0.1487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1261 3.0147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.3514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -2.9391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -3.8902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -3.8902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 2.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 0.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1261 3.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -0.8513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1261 3.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 3.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1261 4.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6261 2.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6261 3.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6261 3.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 5.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6261 2.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6261 3.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -2.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1261 3.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 -4.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 -5.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5480 2.2313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1495 1.5410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1027 1.5410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 2.2313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1495 0.7563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5480 0.0660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 0.0660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1027 0.7563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7087 3.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0184 3.6253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 -1.4340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2367 -0.7437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5480 -0.7687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1495 -1.4590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6010 4.3482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6010 5.1453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3161 1.6117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3161 4.4176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1630 4.1907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3161 4.4176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0892 3.5707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 5.9228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3161 6.1497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0892 5.3027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9361 1.6117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9361 4.4176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7461 3.0147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2416 -4.2532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1583 -5.0459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5126 -5.8649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3312 -6.1792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6454 -5.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 23 1 0 0 0 0 2 18 2 0 0 0 0 3 27 2 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 16 1 0 0 0 0 5 10 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 6 27 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 8 29 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 24 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 25 1 0 0 0 0 21 47 1 0 0 0 0 22 26 2 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 28 2 0 0 0 0 25 55 1 0 0 0 0 26 28 1 0 0 0 0 26 56 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 M END $$$$ DR0063 Alfuzosin hydrochloride -OEChem-05042004282D 57 58 0 1 0 0 0 0 0999 V2000 6.4743 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.9689 6.8219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9984 4.3274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4061 3.8032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4061 5.8515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1324 5.8274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6682 5.8274 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.9362 5.8274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8022 4.3274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9362 2.8274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8644 5.8274 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 12.7779 5.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4471 6.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9471 7.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9984 5.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2663 5.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4003 5.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5343 5.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8022 5.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6682 6.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0702 4.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0702 5.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9362 3.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1762 3.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1762 5.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2702 4.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2702 5.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5381 4.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4099 6.8515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3444 6.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4679 4.8837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2795 5.0562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8619 5.7030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9487 6.5282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5135 7.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7555 7.6194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8678 4.8524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6648 4.8524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7988 6.3023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0018 6.3023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1324 6.4474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1358 4.8524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9328 4.8524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2882 6.8274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6682 7.4474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0482 6.8274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1834 3.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1834 6.4820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4731 2.5174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3993 2.5174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8461 4.8380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.6078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2302 3.7617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0299 6.8491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4123 7.4715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7899 6.8539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4743 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 57 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 15 2 0 0 0 0 4 26 1 0 0 0 0 4 28 1 0 0 0 0 5 27 1 0 0 0 0 5 29 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 41 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 19 2 0 0 0 0 8 22 1 0 0 0 0 9 19 1 0 0 0 0 9 23 2 0 0 0 0 10 23 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M END $$$$ DR0065 Aliskiren -OEChem-05042004192D 92 92 0 1 0 0 0 0 0999 V2000 8.9282 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6244 -2.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6244 -4.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -3.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -3.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1613 -2.6940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9344 -1.8470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0874 -2.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0874 -3.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3144 -4.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1613 -4.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13 1 1 6 0 0 0 1 66 1 0 0 0 0 2 21 2 0 0 0 0 3 29 1 0 0 0 0 3 35 1 0 0 0 0 4 33 1 0 0 0 0 4 37 1 0 0 0 0 5 34 2 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 12 7 1 6 0 0 0 7 58 1 0 0 0 0 7 59 1 0 0 0 0 8 21 1 0 0 0 0 8 25 1 0 0 0 0 8 67 1 0 0 0 0 9 34 1 0 0 0 0 9 79 1 0 0 0 0 9 80 1 0 0 0 0 10 11 1 1 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 12 43 1 0 0 0 0 13 15 1 0 0 0 0 13 44 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 45 1 0 0 0 0 16 15 1 6 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 16 48 1 0 0 0 0 17 22 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 26 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 26 31 1 0 0 0 0 26 32 1 0 0 0 0 26 34 1 0 0 0 0 27 29 1 0 0 0 0 27 70 1 0 0 0 0 28 30 2 0 0 0 0 28 71 1 0 0 0 0 29 33 2 0 0 0 0 30 33 1 0 0 0 0 30 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 35 36 1 0 0 0 0 35 81 1 0 0 0 0 35 82 1 0 0 0 0 36 38 1 0 0 0 0 36 83 1 0 0 0 0 36 84 1 0 0 0 0 37 85 1 0 0 0 0 37 86 1 0 0 0 0 37 87 1 0 0 0 0 38 88 1 0 0 0 0 38 89 1 0 0 0 0 39 90 1 0 0 0 0 39 91 1 0 0 0 0 39 92 1 0 0 0 0 M END $$$$ DR0066 Allopurinol -OEChem-05042003552D 14 15 0 0 0 0 0 0 0999 V2000 3.4030 1.6970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2152 -1.1077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.1970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.3030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7988 -0.3030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2152 0.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4078 1.0911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4078 -1.6970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 7 1 0 0 0 0 4 10 2 0 0 0 0 5 9 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 M END $$$$ DR0068 BRN-3148038 -OEChem-05042004012D 54 57 0 1 0 0 0 0 0999 V2000 7.1640 1.9472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 0.6909 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5251 -0.3091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6591 -0.8091 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7931 -0.3091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4714 0.9956 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6591 1.1909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4714 -0.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 0.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0550 0.1909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8831 -0.8159 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6752 -1.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 1.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7771 -2.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 -1.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2814 1.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9562 -0.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 -0.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 -2.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1942 1.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0043 1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6151 -1.1543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3985 -1.2284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 0.1159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0576 1.6659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2606 1.6659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2203 -1.1807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0087 -0.9230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5810 1.2735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1825 0.5832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5158 -0.2238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5158 0.6056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8995 0.0339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8932 -2.4310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2843 -1.7351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1451 1.6909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 2.3109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9051 1.6909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3798 -2.8543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1781 -2.8512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6290 2.0954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8362 2.0135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3645 0.2148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5663 0.2302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5796 2.4073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8038 -0.1945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3967 -0.8812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9420 -3.0273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -1.7540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7864 -2.4468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2580 0.5570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5702 1.5069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9405 2.3768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 1 0 0 0 1 46 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 13 1 1 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 23 1 6 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 24 1 1 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 6 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 34 1 1 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 19 2 0 0 0 0 16 21 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 2 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 M END $$$$ DR0070 Almotriptan malate -OEChem-05042003542D 63 64 0 1 0 0 0 0 0999 V2000 2.9503 2.2921 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4503 3.1581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4503 1.4261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7058 8.2184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4379 9.2184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1077 9.7184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5718 10.7184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9738 8.2184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0843 1.7921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3606 0.9874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9604 4.7041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1707 2.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9797 0.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5016 1.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0016 0.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8163 2.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6823 2.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4144 2.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5484 2.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3606 2.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4144 1.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6823 1.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6713 3.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5484 0.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9442 1.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6498 3.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9390 4.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2926 5.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7058 9.2184 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8398 9.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5718 9.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9738 9.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4807 2.7358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 2.5632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0446 0.1810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5997 0.7976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0867 1.9164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4352 0.3375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1932 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2148 3.2670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4178 3.2670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5484 3.4121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1454 0.9821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6507 4.1670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0575 3.6347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5484 0.1721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5642 1.7921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5532 0.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6703 3.1339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2636 3.6662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0668 4.3036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5456 5.0382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8111 5.5170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7541 5.8624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8785 5.9098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8311 5.0343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1689 8.9084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2383 10.1934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4413 10.1934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1689 7.9084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9748 9.5284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5708 9.4084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 4 29 1 0 0 0 0 4 61 1 0 0 0 0 5 31 1 0 0 0 0 5 62 1 0 0 0 0 6 32 1 0 0 0 0 6 63 1 0 0 0 0 7 31 2 0 0 0 0 8 32 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 21 1 0 0 0 0 10 25 1 0 0 0 0 10 49 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 43 1 0 0 0 0 20 23 1 0 0 0 0 20 25 2 0 0 0 0 21 24 1 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 23 26 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 58 1 0 0 0 0 30 32 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 M END $$$$ DR0071 Alogliptin -OEChem-05042003532D 46 48 0 1 0 0 0 0 0999 V2000 8.5991 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.8671 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -1.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -1.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2565 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6550 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9091 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2891 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 17 2 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 8 5 1 1 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 7 25 3 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 2 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 22 2 0 0 0 0 20 25 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 M END $$$$ DR0073 Alosetron hydrochloride -OEChem-05042004222D 42 44 0 0 0 0 0 0 0999 V2000 4.0790 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9983 4.2095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3388 5.3657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1333 7.4805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3942 5.7360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5925 4.6488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9423 6.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9577 7.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6333 5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6607 6.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6333 5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3243 6.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3183 5.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0050 4.6199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1333 8.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9483 5.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3089 7.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9840 4.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9278 5.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6060 6.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7246 4.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6162 3.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3884 5.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4801 7.4589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7181 7.6968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2088 6.0666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0399 6.8468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4780 4.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2351 4.0442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7533 8.4805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1333 9.1005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5133 8.4805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1467 4.5695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1241 7.7168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5148 4.9033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1579 4.3944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9998 3.2252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5490 2.5416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2325 3.0908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8050 6.0868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0790 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 42 1 0 0 0 0 2 13 2 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 5 18 1 0 0 0 0 5 23 2 0 0 0 0 6 21 1 0 0 0 0 6 23 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 17 2 0 0 0 0 14 18 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 19 1 0 0 0 0 16 33 1 0 0 0 0 17 20 1 0 0 0 0 17 34 1 0 0 0 0 18 21 2 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 M END $$$$ DR0074 Alpelisib -OEChem-05042004202D 52 54 0 1 0 0 0 0 0999 V2000 5.8688 0.7346 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7054 -5.2599 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.7054 -4.2599 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7054 -4.2599 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1650 3.0357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9016 1.1516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0827 2.8742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4839 1.8561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9839 4.7583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5714 -1.7599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3907 0.0765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 3.7402 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9136 4.4834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1045 3.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5772 3.8447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4894 1.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7054 -3.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7054 -2.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7054 -4.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7054 -3.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7054 -3.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8394 -1.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8394 -0.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8907 0.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9734 -0.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0598 -0.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7054 -0.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5714 -0.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8519 -1.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9204 3.2202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4151 4.8478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6035 5.0203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 4.6663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3936 3.9477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4845 3.0821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0397 2.4655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8484 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7054 -3.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3254 -3.2599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7054 -2.6399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7054 -2.6399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0854 -3.2599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7054 -3.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6005 4.8231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6195 5.2599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3024 -2.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7054 0.3601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1084 -0.4499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2454 -1.5158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7230 -2.2512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4583 -1.7737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 20 1 0 0 0 0 3 20 1 0 0 0 0 4 20 1 0 0 0 0 5 16 2 0 0 0 0 6 17 2 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 8 17 1 0 0 0 0 8 25 1 0 0 0 0 8 38 1 0 0 0 0 9 16 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 19 2 0 0 0 0 10 29 1 0 0 0 0 11 25 2 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 1 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 47 1 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 26 27 2 0 0 0 0 27 30 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END $$$$ DR0075 Alprazolam -OEChem-05042004002D 35 38 0 0 0 0 0 0 0999 V2000 2.0000 -0.2812 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8374 -1.6082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3374 0.5824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4235 -1.8947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9517 -2.7696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9365 -1.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7139 -0.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7384 -1.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3374 0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9609 -0.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9734 -2.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1839 -1.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7234 0.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9036 1.4834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1862 -1.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9544 -0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2518 -3.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4669 2.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9063 1.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0330 3.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4725 2.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0358 3.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5195 -0.4684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3475 0.2853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3288 -2.4974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5925 0.7289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7334 -2.0187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8226 -2.8379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8044 -3.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6811 -3.7327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0851 2.2633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5571 1.0458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3822 3.7228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 2.5054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7668 3.8439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 9 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 8 2 0 0 0 0 5 11 2 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 9 14 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 17 1 0 0 0 0 12 15 2 0 0 0 0 12 25 1 0 0 0 0 13 16 2 0 0 0 0 13 26 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 20 1 0 0 0 0 18 31 1 0 0 0 0 19 21 2 0 0 0 0 19 32 1 0 0 0 0 20 22 2 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 M END $$$$ DR0076 Alprenolol -OEChem-05042004002D 41 41 0 1 0 0 0 0 0999 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -1.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -1.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 4 1 0 0 0 0 2 32 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 22 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 17 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 16 2 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 M END $$$$ DR0079 HMR-1275 -OEChem-05042004172D 48 51 0 1 0 0 0 0 0999 V2000 6.9273 -1.1758 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 0.3103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0174 3.3796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6550 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.2690 -0.6550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -1.1550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 2.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 0.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 1.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7991 0.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7953 -0.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 0.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6594 -1.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5312 0.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5273 -0.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0051 -0.2300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 -1.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 -0.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 -2.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 -2.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 -2.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 -2.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 -3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 -3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4708 2.1779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6694 1.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6570 -1.8025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 0.6221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0630 -0.9979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 9 2 1 1 0 0 0 2 40 1 0 0 0 0 3 14 1 0 0 0 0 3 21 1 0 0 0 0 4 16 1 0 0 0 0 4 43 1 0 0 0 0 5 19 1 0 0 0 0 5 44 1 0 0 0 0 6 20 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 29 1 6 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 17 2 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 18 41 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 27 28 2 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 M END $$$$ DR0080 Ambrisentan -OEChem-05042004272D 50 52 0 1 0 0 0 0 0999 V2000 7.6962 0.6651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 -0.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6962 0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -1.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3862 -0.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6962 0.0451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3162 0.6651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6962 1.2851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0062 -3.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.8210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5762 -1.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3862 -3.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 2.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 2.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 16 1 0 0 0 0 8 2 1 6 0 0 0 2 23 1 0 0 0 0 3 15 1 0 0 0 0 3 43 1 0 0 0 0 4 15 2 0 0 0 0 5 23 1 0 0 0 0 5 24 2 0 0 0 0 6 23 2 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 15 1 0 0 0 0 8 29 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 17 1 0 0 0 0 11 30 1 0 0 0 0 12 18 1 0 0 0 0 12 31 1 0 0 0 0 13 19 2 0 0 0 0 13 32 1 0 0 0 0 14 20 2 0 0 0 0 14 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 21 2 0 0 0 0 17 37 1 0 0 0 0 18 22 2 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 M END $$$$ DR0081 EXR-202 -OEChem-05042003522D 38 38 0 0 0 0 0 0 0999 V2000 8.3312 3.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.6656 6.9750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8705 2.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6675 2.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6675 4.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8705 4.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2656 3.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4685 3.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0021 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1360 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6656 6.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 38 1 0 0 0 0 4 12 1 0 0 0 0 4 33 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 30 1 0 0 0 0 6 15 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 34 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 19 35 1 0 0 0 0 M END $$$$ DR0082 Amcinonide -OEChem-05042004112D 71 76 0 1 0 0 0 0 0999 V2000 8.1531 1.7638 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0436 -0.9497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6956 -2.4108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6291 2.3241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2601 0.8732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6654 0.3517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1030 2.9685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4205 -0.8525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7630 -0.1759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6291 -0.6759 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0260 -0.8430 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4951 -0.1759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4311 -1.7508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4951 0.8241 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4198 -1.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7630 0.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6291 1.3241 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3890 1.3587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3890 -0.7106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 0.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8398 -1.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3307 -0.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2951 -0.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2951 0.8449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6328 -2.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9734 -1.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7404 2.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3639 2.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6383 -3.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2308 -2.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3606 -0.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2389 1.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2951 3.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2389 2.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6953 0.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3161 -1.1764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4885 -1.0259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7758 -2.5278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4190 -2.2677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0363 -1.7138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5510 1.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1524 0.7164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0921 1.6341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9844 -1.1804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7826 -1.1896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5952 0.9887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7217 1.0651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6453 0.1916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5041 -0.7804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9059 -0.0906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6333 -3.5150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2494 -2.9592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3374 -0.9155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5122 -1.0029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2122 2.5220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3382 2.5917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2685 1.7176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8211 2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0921 2.6341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0488 -3.1925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7678 -3.6067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8659 -1.5859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6941 -2.3976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8469 -0.7142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6133 -0.9332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7746 1.0681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2879 3.6203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4456 1.2588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5689 1.2733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5544 0.3966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14 1 1 1 0 0 0 2 11 1 0 0 0 0 2 21 1 0 0 0 0 3 13 1 0 0 0 0 3 21 1 0 0 0 0 17 4 1 6 0 0 0 4 60 1 0 0 0 0 5 22 2 0 0 0 0 6 31 1 0 0 0 0 6 35 1 0 0 0 0 7 34 2 0 0 0 0 8 35 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 20 1 6 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 37 1 1 0 0 0 11 13 1 0 0 0 0 11 22 1 6 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 12 38 1 6 0 0 0 13 15 1 0 0 0 0 13 39 1 6 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 24 1 0 0 0 0 18 27 1 6 0 0 0 18 28 1 0 0 0 0 19 23 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 22 31 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 32 2 0 0 0 0 25 29 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 30 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 33 2 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 34 1 0 0 0 0 32 67 1 0 0 0 0 33 34 1 0 0 0 0 33 68 1 0 0 0 0 35 36 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 M END $$$$ DR0083 ASP-2151 -OEChem-05042003532D 60 63 0 0 0 0 0 0 0999 V2000 10.6004 2.8170 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.1004 3.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1004 3.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4664 -0.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2408 -0.7754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7344 -0.6830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5416 0.9304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1639 2.5238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8829 0.9303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6004 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7344 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4664 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7344 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4664 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6004 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7344 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8683 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6004 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8683 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8835 -0.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6004 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8683 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4664 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8835 -2.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7344 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5567 1.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2148 2.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9139 0.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2299 2.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9291 0.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5871 1.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6023 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1737 2.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1373 0.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1238 1.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5223 0.7344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6785 0.7344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0770 1.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5223 2.8996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1238 2.2093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0770 2.2093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6785 2.8996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3657 0.1872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6563 -0.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1373 -3.4930 0.0000 H 0 0 0 0 0 0 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12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 22 1 0 0 0 0 19 24 1 0 0 0 0 20 23 2 0 0 0 0 20 25 1 0 0 0 0 22 26 2 0 0 0 0 22 46 1 0 0 0 0 23 26 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 56 1 0 0 0 0 29 31 2 0 0 0 0 29 57 1 0 0 0 0 30 32 2 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 34 60 1 0 0 0 0 M END $$$$ DR0085 Amifostine -OEChem-05042003562D 36 32 0 0 0 0 0 0 0999 V2000 2.2690 1.3660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.8660 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 1.7320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4340 4.2690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4340 6.7690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4340 9.2690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1316 1.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3346 1.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2006 0.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9976 0.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 1.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6025 1.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 0.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8637 1.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0666 1.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 0.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5335 0.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8681 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 0.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2130 2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9710 4.5790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 4.5790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9710 7.0790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 7.0790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9710 9.5790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 9.5790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 22 1 0 0 0 0 10 14 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 M END $$$$ DR0086 Aminobenzoic acid -OEChem-05042004312D 17 17 0 0 0 0 0 0 0999 V2000 3.7320 2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 17 1 0 0 0 0 2 10 2 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 M END $$$$ DR0087 Aminobutyric acid -OEChem-05042003542D 16 15 0 0 0 0 0 0 0999 V2000 2.5369 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 16 1 0 0 0 0 2 7 2 0 0 0 0 3 6 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 M END $$$$ DR0088 Aminolevulinic acid -OEChem-05042003562D 18 17 0 0 0 0 0 0 0999 V2000 4.2690 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 9 1 0 0 0 0 2 18 1 0 0 0 0 3 9 2 0 0 0 0 4 8 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 M END $$$$ DR0089 Aminophenazone -OEChem-05042004222D 34 35 0 0 0 0 0 0 0999 V2000 5.5202 0.1481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.4571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.1307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 2.2172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 1.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 1.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 0.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4411 3.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8424 2.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -2.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -2.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1739 2.5816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 2.7188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1707 1.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 0.7377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -0.0435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 -0.4416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0075 3.3829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1890 3.6971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8747 2.8785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7776 1.4960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4590 2.0478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9072 2.7292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -1.3207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -1.3207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -2.9407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -2.9407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.7507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 10 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 14 16 2 0 0 0 0 14 31 1 0 0 0 0 15 17 2 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 M END $$$$ DR0090 Aminophylline -OEChem-05042004302D 54 55 0 0 0 0 0 0 0999 V2000 7.9379 4.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9379 11.2369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2058 1.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2058 8.2369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9379 1.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9379 8.2369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0718 3.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0718 9.7369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7501 3.4247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7501 10.0417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7501 1.8153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7501 8.4322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.3685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 5.8685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8039 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8039 8.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8039 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8039 9.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9379 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9379 10.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0718 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0718 8.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9379 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9379 7.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2058 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2058 10.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3337 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3337 9.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9427 4.0140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9427 10.6310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3179 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9379 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5579 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3179 7.2369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9379 6.6169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5579 7.2369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5158 4.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6689 3.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8958 3.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5158 10.7739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6689 10.5469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8958 9.7000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9537 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9537 9.2369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6675 6.3434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8705 6.3434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0044 4.8935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8015 4.8935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 5.6785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.7485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.5585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 6.4885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 20 2 0 0 0 0 3 21 2 0 0 0 0 4 22 2 0 0 0 0 5 15 1 0 0 0 0 5 21 1 0 0 0 0 5 23 1 0 0 0 0 6 16 1 0 0 0 0 6 22 1 0 0 0 0 6 24 1 0 0 0 0 7 19 1 0 0 0 0 7 21 1 0 0 0 0 7 25 1 0 0 0 0 8 20 1 0 0 0 0 8 22 1 0 0 0 0 8 26 1 0 0 0 0 9 17 1 0 0 0 0 9 27 1 0 0 0 0 9 31 1 0 0 0 0 10 18 1 0 0 0 0 10 28 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 27 2 0 0 0 0 12 16 1 0 0 0 0 12 28 2 0 0 0 0 13 29 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 30 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 29 30 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END $$$$ DR0093 Amiodarone hydrochloride -OEChem-05042004112D 62 63 0 0 0 0 0 0 0999 V2000 6.1042 7.2037 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.8186 3.8141 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4.9591 12.1051 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2152 2.3303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4399 5.7151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 5.6346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0397 7.8224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7988 3.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7988 3.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2152 3.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2988 2.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 3.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7988 1.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7291 6.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5259 4.8903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0182 8.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3719 8.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7506 6.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5044 5.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2988 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 3.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4614 5.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3289 8.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6825 9.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 2.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8150 6.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1722 4.3522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7935 6.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1507 4.5584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3814 3.3471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6912 3.7456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7738 1.8705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7738 2.6675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7496 6.2522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3429 6.7845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3239 1.8015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3239 1.0044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0388 7.4090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6320 7.9413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8250 8.8587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9893 8.0788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7300 7.2853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1367 6.7530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.7550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 1.5150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7619 0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6088 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8358 0.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.9450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9182 8.7865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5215 9.5685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7396 9.1718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2719 9.3246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8752 10.1065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0932 9.7098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4010 6.5085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9796 3.7629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9591 12.1051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 32 1 0 0 0 0 3 62 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 5 19 1 0 0 0 0 5 25 1 0 0 0 0 6 16 2 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 20 2 0 0 0 0 13 22 2 0 0 0 0 14 23 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 19 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 21 1 0 0 0 0 17 26 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 27 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 24 1 0 0 0 0 20 47 1 0 0 0 0 21 29 2 0 0 0 0 21 30 1 0 0 0 0 22 28 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 28 2 0 0 0 0 24 52 1 0 0 0 0 25 31 2 0 0 0 0 25 32 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 29 31 1 0 0 0 0 29 60 1 0 0 0 0 30 32 2 0 0 0 0 30 61 1 0 0 0 0 M END $$$$ DR0095 Amitriptyline hydrochloride -OEChem-05042003522D 46 47 0 0 0 0 0 0 0999 V2000 2.9747 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7427 4.1652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9747 9.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9748 9.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4747 7.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3513 8.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5982 8.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5738 7.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3757 7.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4747 6.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6087 5.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3608 8.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5887 8.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8212 6.8790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1283 6.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6087 4.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5917 8.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3578 8.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8235 7.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1259 7.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7427 3.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8766 4.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1127 9.9603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4162 9.6249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5334 9.6249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8368 9.9603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0117 5.8552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3966 6.2479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9981 5.5576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2298 9.5024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7197 9.5024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9662 6.2761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9833 6.2761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8207 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2193 4.7729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 8.3789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9495 8.3788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3707 6.7549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5788 6.7548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1227 3.1653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7426 2.5452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3627 3.1652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1866 5.2022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3397 4.9753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5666 4.1283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9748 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 46 1 0 0 0 0 2 16 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 7 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 11 16 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 17 1 0 0 0 0 12 30 1 0 0 0 0 13 18 1 0 0 0 0 13 31 1 0 0 0 0 14 19 1 0 0 0 0 14 32 1 0 0 0 0 15 20 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 17 36 1 0 0 0 0 18 20 2 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 M END $$$$ DR0098 Amlodipine besylate -OEChem-05042004222D 69 70 0 1 0 0 0 0 0999 V2000 6.7179 7.2936 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4340 14.8600 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 2.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 5.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2419 6.3860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4340 15.8600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4340 14.8600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4340 14.8600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 3.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 5.6200 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0010 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 7.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 7.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 8.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4340 13.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 13.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3001 13.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 12.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3001 12.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4340 11.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 5.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 4.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5244 3.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2891 3.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1360 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9091 4.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2700 8.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 8.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 9.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0569 2.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6584 2.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8015 6.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0044 6.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 0.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8796 1.2277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6412 5.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8681 5.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0212 6.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 5.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 4.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0311 13.6700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8370 13.6700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0311 12.0500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8370 12.0500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4340 11.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9710 16.1700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 8 1 0 0 0 0 2 9 2 0 0 0 0 2 10 2 0 0 0 0 2 33 1 0 0 0 0 3 19 1 0 0 0 0 3 28 1 0 0 0 0 4 20 1 0 0 0 0 4 29 1 0 0 0 0 5 22 1 0 0 0 0 5 31 1 0 0 0 0 6 20 2 0 0 0 0 7 22 2 0 0 0 0 8 69 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 11 40 1 0 0 0 0 12 30 1 0 0 0 0 12 62 1 0 0 0 0 12 63 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 39 1 0 0 0 0 14 16 2 0 0 0 0 14 20 1 0 0 0 0 15 18 2 0 0 0 0 15 22 1 0 0 0 0 16 19 1 0 0 0 0 17 23 1 0 0 0 0 17 24 2 0 0 0 0 18 21 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 32 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 34 64 1 0 0 0 0 35 37 2 0 0 0 0 35 65 1 0 0 0 0 36 38 2 0 0 0 0 36 66 1 0 0 0 0 37 38 1 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 M END $$$$ DR0099 Amlodipine maleate -OEChem-05042004242D 65 65 0 1 0 0 0 0 0999 V2000 6.7179 7.2936 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 2.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 5.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2419 6.3860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9705 13.8600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4346 11.8600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8365 12.3600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7025 11.8600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 3.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 5.6200 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0010 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 7.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 7.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 8.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7025 13.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5685 13.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8365 13.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5685 12.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 5.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 4.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5244 3.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2891 3.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1360 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9091 4.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2700 8.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 8.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 9.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0569 2.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6584 2.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8015 6.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0044 6.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 0.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8796 1.2277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6412 5.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8681 5.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0212 6.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 5.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 4.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7025 14.4800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1055 13.6700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4335 13.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4346 11.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 19 1 0 0 0 0 2 28 1 0 0 0 0 3 20 1 0 0 0 0 3 29 1 0 0 0 0 4 22 1 0 0 0 0 4 31 1 0 0 0 0 5 20 2 0 0 0 0 6 22 2 0 0 0 0 7 35 1 0 0 0 0 7 64 1 0 0 0 0 8 36 1 0 0 0 0 8 65 1 0 0 0 0 9 35 2 0 0 0 0 10 36 2 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 11 38 1 0 0 0 0 12 30 1 0 0 0 0 12 60 1 0 0 0 0 12 61 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 37 1 0 0 0 0 14 16 2 0 0 0 0 14 20 1 0 0 0 0 15 18 2 0 0 0 0 15 22 1 0 0 0 0 16 19 1 0 0 0 0 17 23 1 0 0 0 0 17 24 2 0 0 0 0 18 21 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 30 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 32 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 33 62 1 0 0 0 0 34 36 1 0 0 0 0 34 63 1 0 0 0 0 M END $$$$ DR0100 Ammonia -OEChem-05042004002D 4 3 0 0 0 0 0 0 0999 V2000 2.5369 0.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0739 0.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 M END $$$$ DR0102 Amodiaquine -OEChem-05042004002D 47 49 0 0 0 0 0 0 0999 V2000 2.0000 -4.0068 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 1.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 2.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -0.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -3.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 3.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 4.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -3.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -1.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -4.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -3.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -2.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -3.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8728 1.9097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4742 2.5999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0067 3.4097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6082 4.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1316 1.5424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9286 1.5424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8592 0.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8401 4.5543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9932 4.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2201 3.4804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9741 3.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1272 2.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3541 1.9804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9932 -0.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -1.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6651 -0.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 -2.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -1.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -4.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5312 0.7073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 -3.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 -2.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 12 1 0 0 0 0 2 45 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 4 39 1 0 0 0 0 5 19 2 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 14 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 2 0 0 0 0 15 40 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 42 1 0 0 0 0 21 24 2 0 0 0 0 21 43 1 0 0 0 0 22 25 2 0 0 0 0 22 44 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 M END $$$$ DR0103 Amoxapine -OEChem-05042004002D 38 41 0 0 0 0 0 0 0999 V2000 2.0000 -1.2559 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8374 -2.5829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9036 0.5087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0358 2.3106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3374 -0.3923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4669 1.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9064 0.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0330 2.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4725 1.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3374 -0.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7139 -1.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9364 -2.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9609 -1.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7234 -0.8518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7384 -2.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1839 -2.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9544 -1.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1862 -2.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9514 -0.8518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4909 -2.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7204 -1.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4886 -2.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9107 0.9020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9703 1.6968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3095 0.4155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9681 -0.0335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6298 2.4038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9713 2.8528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0286 1.9173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9691 1.1225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7668 2.8692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5925 -0.2458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3288 -3.4720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7333 -2.9933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0824 -0.2458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3460 -3.4720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3122 -1.3694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9415 -2.9934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 31 1 0 0 0 0 5 10 2 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 13 19 2 0 0 0 0 14 17 2 0 0 0 0 14 32 1 0 0 0 0 15 20 2 0 0 0 0 16 18 2 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 18 34 1 0 0 0 0 19 21 1 0 0 0 0 19 35 1 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 M END $$$$ DR0104 Amoxicillin -OEChem-05042004062D 44 46 0 1 0 0 0 0 0999 V2000 10.6404 0.8209 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9754 -1.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2803 -2.4913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9276 -1.9561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7482 0.0024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 0.6490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6894 -0.4881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9754 1.2246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5641 2.6417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6894 0.5119 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2282 0.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6404 -0.7971 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6811 0.5160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6811 -0.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0372 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0372 -0.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9494 -1.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0090 0.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3033 1.6763 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3369 1.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0761 0.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6312 2.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1096 0.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6648 1.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4040 0.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5581 1.3517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2020 -1.2356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1080 0.2793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4017 0.0981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5388 0.9641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6728 1.1012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6728 -1.0775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5388 -0.9403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4017 -0.0743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1371 1.8231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8658 2.1156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4719 -3.0810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1266 3.0810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1633 2.8009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5136 0.0148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7929 2.7266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9479 -0.4013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2273 2.3105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 14 2 0 0 0 0 3 17 1 0 0 0 0 3 37 1 0 0 0 0 4 17 2 0 0 0 0 5 18 2 0 0 0 0 6 25 1 0 0 0 0 6 44 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 13 8 1 1 0 0 0 8 18 1 0 0 0 0 8 35 1 0 0 0 0 19 9 1 1 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 13 1 0 0 0 0 10 26 1 6 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 6 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 22 41 1 0 0 0 0 23 25 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 M END $$$$ DR0106 Amphetamine -OEChem-05042004042D 23 23 0 1 0 0 0 0 0999 V2000 3.7320 2.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0950 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8660 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 0.0581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 7 9 2 0 0 0 0 7 18 1 0 0 0 0 8 10 2 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 M END $$$$ DR0107 Amprenavir -OEChem-05042004242D 70 72 0 1 0 0 0 0 0999 V2000 4.5981 -1.4462 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0154 4.8902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.4462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -1.4462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4462 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.3301 2.5538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.4462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0538 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 1.5538 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 0.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.5538 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 1.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4936 5.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6845 4.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5154 5.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.8638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.5288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.1614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.5287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.5287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.5788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.5788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.8638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1180 4.8915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1136 5.5483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5584 6.1649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.4462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.4462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.2438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1829 3.7826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9945 3.6101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7070 6.3459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9490 6.0084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.4338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 2.8638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.6362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.6362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.2438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.6738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.2562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.2562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.8638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -5.7562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.7562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 8 1 0 0 0 0 1 22 1 0 0 0 0 11 2 1 1 0 0 0 2 55 1 0 0 0 0 17 3 1 6 0 0 0 3 24 1 0 0 0 0 4 23 1 0 0 0 0 4 25 1 0 0 0 0 7 24 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 12 9 1 1 0 0 0 9 24 1 0 0 0 0 9 45 1 0 0 0 0 10 34 1 0 0 0 0 10 69 1 0 0 0 0 10 70 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 18 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 44 1 0 0 0 0 17 21 1 0 0 0 0 17 23 1 0 0 0 0 17 46 1 0 0 0 0 18 26 2 0 0 0 0 18 27 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 25 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 30 1 0 0 0 0 26 60 1 0 0 0 0 27 31 2 0 0 0 0 27 61 1 0 0 0 0 28 32 1 0 0 0 0 28 62 1 0 0 0 0 29 33 2 0 0 0 0 29 63 1 0 0 0 0 30 35 2 0 0 0 0 30 64 1 0 0 0 0 31 35 1 0 0 0 0 31 65 1 0 0 0 0 32 34 2 0 0 0 0 32 66 1 0 0 0 0 33 34 1 0 0 0 0 33 67 1 0 0 0 0 35 68 1 0 0 0 0 M END $$$$ DR0108 CNF-3140 -OEChem-05042003592D 60 64 0 1 0 0 0 0 0999 V2000 5.9812 0.5105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2493 0.5305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7296 0.4759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7296 -3.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7028 -3.4161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2840 3.5303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5405 2.5504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4780 0.5105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4780 -3.5587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0636 -2.0488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0636 -2.0449 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0636 -1.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9697 -0.4894 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9697 -2.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8636 -1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8636 -2.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1210 1.0205 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5669 -2.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7296 -0.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7296 -2.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1326 2.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5957 -1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5957 -2.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2724 2.5304 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4007 2.0404 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3891 1.0405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0703 -3.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4896 -0.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4896 -2.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3957 -1.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3957 -2.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3268 -0.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3268 -2.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2706 -0.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2706 -2.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8545 -0.4196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4527 -1.1094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4357 -0.1743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5760 -3.0378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3743 -3.0286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6615 1.3242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5279 -2.3609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7515 -1.5130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7419 1.9057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3514 2.6005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7391 2.8466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 1.7367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7798 1.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1703 0.4604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5345 -4.0890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3823 -4.3127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6060 -3.4649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2666 0.7859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1927 -3.8341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8245 3.8341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3197 0.1736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3197 -3.2218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8063 -0.6695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8063 -2.3787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13 1 1 6 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 2 26 1 0 0 0 0 3 19 1 0 0 0 0 3 53 1 0 0 0 0 4 20 1 0 0 0 0 4 54 1 0 0 0 0 5 18 2 0 0 0 0 6 24 1 0 0 0 0 6 55 1 0 0 0 0 7 25 1 0 0 0 0 7 56 1 0 0 0 0 8 28 2 0 0 0 0 9 29 2 0 0 0 0 11 10 1 6 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 18 27 1 0 0 0 0 19 22 2 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 31 33 2 0 0 0 0 32 34 1 0 0 0 0 32 57 1 0 0 0 0 33 35 1 0 0 0 0 33 58 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 M END $$$$ DR0109 Amsacrine -OEChem-05042004002D 47 50 0 0 0 0 0 0 0999 V2000 8.9962 1.5173 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4962 2.3834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4962 0.6513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -2.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 0.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -0.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -0.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 0.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -1.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -2.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5522 0.4804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3991 0.7073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1722 1.5543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2860 3.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 3.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 27 1 0 0 0 0 2 16 1 0 0 0 0 2 28 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 29 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 17 1 0 0 0 0 7 41 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 19 1 0 0 0 0 12 20 2 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 23 2 0 0 0 0 14 30 1 0 0 0 0 15 24 1 0 0 0 0 15 31 1 0 0 0 0 16 21 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 22 2 0 0 0 0 18 32 1 0 0 0 0 19 25 2 0 0 0 0 19 33 1 0 0 0 0 20 26 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 25 1 0 0 0 0 23 37 1 0 0 0 0 24 26 2 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 M END $$$$ DR0110 AI3-25184 -OEChem-05042003512D 19 18 0 0 0 0 0 0 0999 V2000 3.7320 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 M END $$$$ DR0112 Anagrelide hydrochloride -OEChem-05042003562D 25 26 0 0 0 0 0 0 0999 V2000 1.7817 3.6892 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.6788 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9630 5.7097 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9260 1.6546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3961 2.1546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3424 0.8499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5301 0.6546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5301 2.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3424 2.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3961 1.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6641 2.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6641 1.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9260 1.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7702 2.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7702 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8641 2.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8641 1.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9286 3.1296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1316 3.1296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8797 2.7686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0913 3.0263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5350 0.2606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7773 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3284 0.8217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9630 5.7097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 16 1 0 0 0 0 3 25 1 0 0 0 0 4 13 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 22 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 13 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 17 24 1 0 0 0 0 M END $$$$ DR0113 Anastrozole -OEChem-05042004002D 41 42 0 0 0 0 0 0 0999 V2000 7.1962 -2.2306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0052 -2.8184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -3.7694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 -0.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -2.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3871 -2.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -3.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.3382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.6480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 -0.0546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9220 0.1724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 -0.6746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -2.4066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5420 -2.6335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -1.7866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.1494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 1.7694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 2.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8441 1.7694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 1.1494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7975 -2.6268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0606 -4.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 1 21 1 0 0 0 0 2 22 2 0 0 0 0 3 19 3 0 0 0 0 4 20 3 0 0 0 0 5 21 2 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 23 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 M END $$$$ DR0114 Androstanolone -OEChem-05042003522D 51 54 0 1 0 0 0 0 0999 V2000 8.6500 2.1128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 -0.6425 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6610 -0.1425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -0.1425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 0.8575 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7510 -0.6493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7430 -1.6909 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 0.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -1.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -0.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 1.1623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6451 -2.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 0.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -1.0618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 0.2825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -0.9877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7463 -2.5409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 1.4401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 0.7499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -2.2644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -1.5685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.0141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -0.7564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9018 1.6016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -2.6877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -2.6846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.0572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.7723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 0.3814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 0.3968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.8575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.4775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.8575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 0.3459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 0.9706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 0.3554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4103 -2.7166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2085 -2.7135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -0.0279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -0.7146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2566 2.2406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13 1 1 1 0 0 0 1 51 1 0 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 22 1 1 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 23 1 6 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 6 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 1 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 1 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 8 25 1 6 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 M END $$$$ DR0115 AC-12166 -OEChem-05042003522D 51 54 0 1 0 0 0 0 0999 V2000 9.1857 2.1128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -2.1948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 -0.1425 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9288 0.8575 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 -0.6425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 -0.1425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2868 -0.6493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 0.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 1.1623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 -0.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -1.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 -1.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -0.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 0.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -2.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -0.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -1.6981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0188 -0.9877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -1.0618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 0.2825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 1.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 1.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 1.4401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 0.7499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4875 1.2585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -1.0141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -0.7564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -2.2644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -1.5685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.0572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 0.7723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 0.3814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 0.3968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 1.8575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 2.4775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 1.8575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1832 -2.8317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 0.3459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 0.9706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 0.3554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -2.7166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -2.7135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -0.0279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -0.7146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8686 -1.3850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7924 2.2406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 1 0 0 0 1 50 1 0 0 0 0 21 2 1 1 0 0 0 2 51 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 22 1 6 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 1 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 23 1 1 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 6 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 1 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 17 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 M END $$$$ DR0116 Androstenedione -OEChem-05042004222D 47 50 0 1 0 0 0 0 0999 V2000 8.6500 2.1767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 -0.5785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6610 -0.0785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -0.0785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 0.9215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7510 -0.5854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6610 0.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 1.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -1.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 0.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -0.9979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 0.3465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -0.9238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 1.5041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 0.8138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.8964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.8964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -2.2004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -1.5046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -0.9502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -0.6925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -2.6238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -2.6207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.0067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.8362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 0.4454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 0.4607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.9215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.5415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.9215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 0.4098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 1.0346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 0.4194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 0.0360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -0.6506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -2.7967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 22 1 1 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 23 1 6 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 24 1 6 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 1 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 1 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 14 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 20 2 0 0 0 0 13 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 M END $$$$ DR0119 Q-100648 -OEChem-05042003592D 45 47 0 1 0 0 0 0 0999 V2000 11.0662 -1.6396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1775 -0.9132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5851 0.7144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3584 -1.9393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6895 1.6838 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 9.1673 -0.2647 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4261 0.7012 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5662 -0.7735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8250 0.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9462 -1.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3928 0.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1172 -0.5712 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1895 2.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4115 -0.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 -0.6124 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7057 0.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2981 -1.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8794 1.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7660 -0.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 1.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1736 1.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9473 -1.0858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6461 1.5223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1677 -1.2485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4190 0.0146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0200 0.7809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5404 -1.5991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3629 -1.5895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3878 1.0100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7785 0.4739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0416 -1.1866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7264 2.8598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8795 3.0868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6525 2.2398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6862 -1.6396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9467 -1.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4058 -2.2078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9181 -1.5972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4620 1.2272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6584 -0.9223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2508 -2.5498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2210 2.2685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 0.1191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6987 1.7144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 6 0 0 0 1 36 1 0 0 0 0 12 2 1 1 0 0 0 2 14 1 0 0 0 0 3 14 2 0 0 0 0 4 17 1 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 23 1 1 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 24 1 6 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 6 0 0 0 15 37 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 19 21 2 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 M END $$$$ DR0120 Antipyrine -OEChem-05042004002D 26 27 0 0 0 0 0 0 0999 V2000 5.5202 0.6048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.3261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.9139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6245 2.3665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 1.1945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 0.4132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 0.0152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1739 3.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 3.1755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1707 2.3095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -0.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -0.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.2939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 7 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 11 13 2 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 M END $$$$ DR0121 Apalutamide -OEChem-05042004022D 48 51 0 0 0 0 0 0 0999 V2000 6.6844 0.5765 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5748 -0.4633 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.4313 1.0720 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.3323 0.1820 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.5414 2.1710 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -1.4926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4158 -1.7505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9632 -1.1835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2722 -0.2325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0410 2.2991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -3.3978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2111 3.8126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7722 -1.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4793 -2.4784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0651 -2.4784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7722 -3.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5812 -1.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2722 -0.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0121 -1.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8600 0.5765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -0.8234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8042 -2.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8545 0.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4533 1.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3179 -1.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 -2.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1100 -2.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4423 1.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0356 2.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 -2.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4368 1.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6234 3.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9177 -2.9168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9177 -2.0400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6267 -2.0400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6267 -2.9168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3338 -3.6239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2106 -3.6239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3979 -0.2170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2650 -2.8856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1067 -0.0944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8367 1.5549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7243 -3.3862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 -3.8126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -3.1171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -3.8984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 -4.2964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 25 1 0 0 0 0 3 31 1 0 0 0 0 4 31 1 0 0 0 0 5 31 1 0 0 0 0 6 17 2 0 0 0 0 7 30 2 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 20 1 0 0 0 0 10 24 2 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 33 1 0 0 0 0 11 45 1 0 0 0 0 12 32 3 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 40 1 0 0 0 0 22 26 2 0 0 0 0 22 41 1 0 0 0 0 23 28 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 27 30 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 33 46 1 0 0 0 0 33 47 1 0 0 0 0 33 48 1 0 0 0 0 M END $$$$ DR0122 Apixaban -OEChem-05042003512D 59 63 0 0 0 0 0 0 0999 V2000 8.0622 -0.8689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5172 3.6307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1171 -3.4757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8744 0.3264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4580 1.1311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1636 3.0926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8744 1.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1851 -0.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1851 2.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1636 -0.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5172 -1.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4743 -1.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8279 -2.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8064 -2.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0956 -3.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 2.6061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 2.6061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 2.2137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 1.5235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -3.3438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -3.3438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.9515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.2612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.2612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -2.9515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -0.7863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.4765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.1789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.4411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5777 -0.3689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9106 -1.2406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0809 -1.9087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4138 -2.7804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3562 3.6819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5777 2.6311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9677 -4.2886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 -3.8098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2234 -3.0752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 21 2 0 0 0 0 3 28 2 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 11 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 14 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 8 22 2 0 0 0 0 9 28 1 0 0 0 0 9 55 1 0 0 0 0 9 56 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 2 0 0 0 0 12 22 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 21 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 22 28 1 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 29 31 1 0 0 0 0 29 51 1 0 0 0 0 30 32 2 0 0 0 0 30 52 1 0 0 0 0 31 33 2 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 M END $$$$ DR0123 Apomorphine -OEChem-05042004222D 37 40 0 1 0 0 0 0 0999 V2000 4.3198 1.7484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 0.7380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7925 -1.2831 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.9343 -0.7862 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9343 0.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 -1.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8443 0.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6580 -0.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6836 0.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 0.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -0.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7851 -2.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8523 1.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0522 1.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 0.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9502 2.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -0.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9337 -1.6362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6697 -1.7611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4668 -1.7611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8597 -1.3852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2708 -0.7046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2907 0.0665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9154 0.7675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1651 -2.2785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7805 -2.9031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4051 -2.2877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3904 2.0702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5117 2.0591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -1.9408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9478 2.9031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 -1.1191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 2.0646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 36 1 0 0 0 0 2 19 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 1 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 18 2 0 0 0 0 14 31 1 0 0 0 0 15 18 1 0 0 0 0 15 32 1 0 0 0 0 16 20 2 0 0 0 0 16 33 1 0 0 0 0 17 19 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 20 35 1 0 0 0 0 M END $$$$ DR0124 Apremilast -OEChem-05042003532D 56 58 0 1 0 0 0 0 0999 V2000 8.6279 1.7141 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 2.7141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 0.7141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 2.6033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 -0.9072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -2.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 -2.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.8481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.8481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 0.8481 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6279 1.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 1.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6279 1.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 -0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -3.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 -2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -4.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8179 1.3850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7356 2.3247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0453 1.9262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5079 -0.8840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9379 0.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6279 1.0941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2479 1.7141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6279 2.3341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7479 -0.8840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.6581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.1581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1028 -3.8806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1028 -3.0835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 -3.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7479 -2.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 -1.9960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 4.3481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.9681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 4.3481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5910 -4.0381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8179 -4.8850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6648 -4.6581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 12 1 0 0 0 0 1 21 1 0 0 0 0 4 14 2 0 0 0 0 5 15 2 0 0 0 0 6 23 1 0 0 0 0 6 29 1 0 0 0 0 7 26 1 0 0 0 0 7 30 1 0 0 0 0 8 28 2 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 20 1 0 0 0 0 10 28 1 0 0 0 0 10 45 1 0 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 36 1 0 0 0 0 19 24 2 0 0 0 0 19 37 1 0 0 0 0 20 25 2 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 27 2 0 0 0 0 22 41 1 0 0 0 0 23 26 2 0 0 0 0 24 26 1 0 0 0 0 24 42 1 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 27 44 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 M END $$$$ DR0125 Aprepitant -OEChem-05042003562D 58 61 0 1 0 0 0 0 0999 V2000 3.7320 -3.3656 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.1344 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 4.1344 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 4.1344 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6344 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 0.2684 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 2.0004 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.1344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5054 -3.5975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.8656 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 9.8418 -2.9588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0327 -4.3601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0109 -4.5680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.3656 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 -0.3656 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9282 -1.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1344 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9282 -3.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5109 -3.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1961 -2.1156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1961 0.3844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6782 -1.3656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3032 -2.0151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3032 0.2839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6782 -0.3656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6872 -3.5151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3122 -2.8656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3302 1.8844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9796 -3.2406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8457 1.2594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8457 2.0094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.3844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.1156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9486 -1.4906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9978 -2.2252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5982 0.3844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1136 3.0094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0825 3.0094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3160 -5.2531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 36 1 0 0 0 0 3 36 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 6 37 1 0 0 0 0 7 37 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 9 16 1 0 0 0 0 9 21 1 0 0 0 0 10 34 2 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 12 22 1 0 0 0 0 12 34 1 0 0 0 0 12 54 1 0 0 0 0 13 14 1 0 0 0 0 13 22 2 0 0 0 0 14 34 1 0 0 0 0 14 58 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 38 1 6 0 0 0 16 39 1 6 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 21 46 1 6 0 0 0 23 27 1 0 0 0 0 23 47 1 0 0 0 0 24 28 2 0 0 0 0 24 48 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 31 2 0 0 0 0 27 52 1 0 0 0 0 28 31 1 0 0 0 0 28 53 1 0 0 0 0 29 32 1 0 0 0 0 29 55 1 0 0 0 0 30 33 2 0 0 0 0 30 56 1 0 0 0 0 32 35 2 0 0 0 0 32 37 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 35 57 1 0 0 0 0 M END $$$$ DR0126 AC-1802 -OEChem-05042004002D 54 56 0 1 0 0 0 0 0999 V2000 6.2619 0.0000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 9.2619 1.7320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5436 -0.5523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2156 1.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 1.3716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 -1.3716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2156 -1.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6542 0.2554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3445 0.6540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3695 2.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6793 1.9441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 -0.3291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6419 -1.7320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8695 3.2087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1793 2.8101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1793 0.6540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8695 0.2554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8819 -1.7320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 -3.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 1.9781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3819 2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 3.2181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 0.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3819 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 1.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 -3.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 13 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 25 1 0 0 0 0 4 6 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 7 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 2 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 20 1 0 0 0 0 16 40 1 0 0 0 0 17 21 2 0 0 0 0 17 41 1 0 0 0 0 18 22 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 23 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 24 2 0 0 0 0 20 46 1 0 0 0 0 21 24 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 M END $$$$ DR0129 Arachidonic acid -OEChem-05042004122D 54 53 0 0 0 0 0 0 0999 V2000 3.7320 -1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 0.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.6650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.6650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.6074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.2977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -2.7849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -2.7849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 -0.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -0.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 1.2977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 0.6074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 54 1 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 6 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 11 2 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 12 16 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 22 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 17 2 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 19 2 0 0 0 0 16 48 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 21 2 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 M END $$$$ DR0130 Arbekacin -OEChem-05042004262D 82 84 0 1 0 0 0 0 0999 V2000 6.8671 -2.2785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.7215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.2785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.2785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.4535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.2785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.2785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.2215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.7785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.2785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.2785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 1.5875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.2785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 0.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 5.0516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -0.7785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.2785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 0.2215 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 -0.7785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -0.7785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8671 0.7215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 0.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.7785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6350 1.5875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -3.7785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -4.2785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6350 1.5875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -3.7785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -2.7785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1350 2.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 3.3195 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6350 3.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.7785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.2785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1972 -0.7785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -1.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -1.5885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -0.4685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4287 1.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3437 0.1138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9451 0.8041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3250 1.0506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.8985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -3.4685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -4.5885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0150 1.5875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9871 1.5875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0571 2.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.4685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6601 2.8521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6601 2.0550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2550 3.3195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7427 3.9301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0524 3.5316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -1.8036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -1.8036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.5885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -5.5885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6100 3.7870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6100 4.5841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5150 0.7215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4450 0.1845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -3.9685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.5885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.8985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5957 -0.3036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7987 -0.3036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9450 5.5885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0150 5.0516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 -2.5885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6647 -1.7535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4617 -1.7535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4662 -1.0885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -0.1585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17 1 1 6 0 0 0 23 1 1 6 0 0 0 18 2 1 6 0 0 0 24 2 1 6 0 0 0 20 3 1 1 0 0 0 3 56 1 0 0 0 0 4 23 1 0 0 0 0 4 29 1 0 0 0 0 5 24 1 0 0 0 0 5 31 1 0 0 0 0 25 6 1 6 0 0 0 6 70 1 0 0 0 0 28 7 1 6 0 0 0 7 72 1 0 0 0 0 8 33 2 0 0 0 0 9 34 1 0 0 0 0 9 77 1 0 0 0 0 36 10 1 6 0 0 0 10 78 1 0 0 0 0 19 11 1 1 0 0 0 11 33 1 0 0 0 0 11 48 1 0 0 0 0 21 12 1 1 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 26 13 1 1 0 0 0 13 64 1 0 0 0 0 13 65 1 0 0 0 0 27 14 1 6 0 0 0 14 68 1 0 0 0 0 14 69 1 0 0 0 0 15 35 1 0 0 0 0 15 75 1 0 0 0 0 15 76 1 0 0 0 0 16 38 1 0 0 0 0 16 81 1 0 0 0 0 16 82 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 40 1 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 24 27 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 27 30 1 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 34 1 1 0 0 0 29 55 1 0 0 0 0 30 32 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 35 1 1 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 33 36 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 36 37 1 0 0 0 0 36 71 1 0 0 0 0 37 38 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 38 79 1 0 0 0 0 38 80 1 0 0 0 0 M END $$$$ DR0131 Arformoterol -OEChem-05042004052D 49 50 0 1 0 0 0 0 0999 V2000 6.8671 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3437 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9451 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6910 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3110 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 4.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2891 -6.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 -6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9091 -5.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 1 0 0 0 1 40 1 0 0 0 0 2 23 1 0 0 0 0 2 25 1 0 0 0 0 3 22 1 0 0 0 0 3 45 1 0 0 0 0 4 24 2 0 0 0 0 7 5 1 1 0 0 0 5 9 1 0 0 0 0 5 31 1 0 0 0 0 6 18 1 0 0 0 0 6 24 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 8 12 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 36 1 0 0 0 0 15 20 1 0 0 0 0 15 37 1 0 0 0 0 16 21 2 0 0 0 0 16 38 1 0 0 0 0 17 19 2 0 0 0 0 17 39 1 0 0 0 0 18 22 2 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 20 23 2 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 M END $$$$ DR0132 Argatroban -OEChem-05042004302D 71 73 0 1 0 0 0 0 0999 V2000 8.5991 1.3877 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.6123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.1123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.6123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5991 1.3877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5991 1.3877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.6123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.3877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3591 2.3530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.1123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.3877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.6123 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -3.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.6123 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -1.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.1123 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 -1.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2651 3.9085 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.3591 4.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2651 2.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1292 4.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.2323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 -3.5873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 -3.5873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -2.3023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9230 -1.0297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5244 -1.7200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 -0.6374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 -0.6374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9590 -2.5754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.4223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5790 -3.6493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 0.8626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 0.8626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8027 3.5995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 0.0777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7527 4.9014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9545 4.8921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4742 2.2832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8760 2.9730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 -0.5873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 -0.5873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3519 1.7330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 3.8761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6650 4.7239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8172 4.9476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 5.0077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 0.8626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 0.8626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.1977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -4.4223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.7323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9399 1.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 8 1 0 0 0 0 1 28 1 0 0 0 0 2 19 2 0 0 0 0 3 21 1 0 0 0 0 3 67 1 0 0 0 0 4 21 2 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 18 8 1 6 0 0 0 8 51 1 0 0 0 0 9 25 1 0 0 0 0 9 27 1 0 0 0 0 9 58 1 0 0 0 0 10 33 1 0 0 0 0 10 35 2 0 0 0 0 11 35 1 0 0 0 0 11 68 1 0 0 0 0 11 69 1 0 0 0 0 12 35 1 0 0 0 0 12 70 1 0 0 0 0 12 71 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 6 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 21 1 1 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 18 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 22 29 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 27 1 0 0 0 0 23 30 1 0 0 0 0 23 50 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 31 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 32 2 0 0 0 0 29 33 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 34 2 0 0 0 0 31 62 1 0 0 0 0 32 34 1 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 M END $$$$ DR0136 Aripiprazole lauroxil -OEChem-05042004142D 96 99 0 0 0 0 0 0 0999 V2000 4.5961 6.4796 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 7.4729 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.6718 3.0030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0679 1.5271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9339 3.0271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2019 0.0271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3397 3.4863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6038 4.4796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2019 3.0271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4756 2.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3359 4.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6077 3.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4679 4.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2077 2.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0718 3.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 4.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9397 2.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8038 3.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6660 -2.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6660 -3.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 5.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 4.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8000 -2.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5320 -4.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8000 -1.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5320 -5.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3359 3.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9339 -0.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3359 4.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2019 5.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3980 -5.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0679 4.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5358 3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 6.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0038 4.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4419 2.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9339 0.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0679 3.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4419 5.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3980 -6.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2019 2.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5358 4.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0679 0.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2641 -7.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0789 2.5064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8760 2.5095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9469 4.3810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5457 5.0697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9967 3.5849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3979 2.8962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8646 5.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0676 5.4563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8110 2.5131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6080 2.5162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4685 3.9694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6714 3.9664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5430 2.5198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3401 2.5229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2005 3.9761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4034 3.9730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2766 -3.0806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8780 -2.3903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0554 -3.8652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4539 -4.5555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1894 -2.3652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5879 -3.0555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8742 3.8529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1426 -4.5806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7441 -3.8903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4105 -1.5805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0120 -0.8903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9214 -5.3652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3200 -6.0555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3233 -0.8652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7219 -1.5555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6004 5.5021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8034 5.5021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0086 -6.0806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6101 -5.3903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6785 4.4194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2800 5.1097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4681 4.6575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4491 2.3725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5445 -0.0805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1460 0.6097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4491 5.6817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7875 -6.8652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1860 -7.5555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5913 2.1348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9898 1.4445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 6.2775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0001 4.8600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9541 -8.0098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.8010 -7.7829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5741 -6.9360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 34 1 0 0 0 0 3 18 1 0 0 0 0 3 33 1 0 0 0 0 4 42 1 0 0 0 0 4 44 1 0 0 0 0 5 38 2 0 0 0 0 6 44 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 9 27 1 0 0 0 0 9 38 1 0 0 0 0 9 42 1 0 0 0 0 10 12 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 13 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 15 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 17 1 0 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 20 24 1 0 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 21 34 1 0 0 0 0 22 35 2 0 0 0 0 22 68 1 0 0 0 0 23 25 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 24 26 1 0 0 0 0 24 69 1 0 0 0 0 24 70 1 0 0 0 0 25 28 1 0 0 0 0 25 71 1 0 0 0 0 25 72 1 0 0 0 0 26 31 1 0 0 0 0 26 73 1 0 0 0 0 26 74 1 0 0 0 0 27 29 2 0 0 0 0 27 36 1 0 0 0 0 28 37 1 0 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 29 30 1 0 0 0 0 29 40 1 0 0 0 0 30 32 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 31 41 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 32 38 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 33 36 2 0 0 0 0 33 43 1 0 0 0 0 34 39 2 0 0 0 0 35 39 1 0 0 0 0 35 83 1 0 0 0 0 36 84 1 0 0 0 0 37 44 1 0 0 0 0 37 85 1 0 0 0 0 37 86 1 0 0 0 0 39 92 1 0 0 0 0 40 43 2 0 0 0 0 40 87 1 0 0 0 0 41 45 1 0 0 0 0 41 88 1 0 0 0 0 41 89 1 0 0 0 0 42 90 1 0 0 0 0 42 91 1 0 0 0 0 43 93 1 0 0 0 0 45 94 1 0 0 0 0 45 95 1 0 0 0 0 45 96 1 0 0 0 0 M END $$$$ DR0137 Armodafinil -OEChem-05042004312D 34 35 0 1 0 0 0 0 0999 V2000 3.7320 0.3450 0.0000 S 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.2373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 1.9276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 8 1 6 0 0 0 3 19 2 0 0 0 0 4 19 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 19 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 13 1 0 0 0 0 9 23 1 0 0 0 0 10 14 1 0 0 0 0 10 24 1 0 0 0 0 11 15 2 0 0 0 0 11 25 1 0 0 0 0 12 16 2 0 0 0 0 12 26 1 0 0 0 0 13 17 2 0 0 0 0 13 27 1 0 0 0 0 14 18 2 0 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 16 18 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END $$$$ DR0138 Arotinolol -OEChem-05042004002D 44 45 0 1 0 0 0 0 0999 V2000 9.4220 0.5830 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1620 -0.6771 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0929 -0.0048 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.3242 1.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1249 -0.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8104 -0.1373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6620 0.8617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 0.9431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5536 -0.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8594 -0.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1162 0.2229 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 14.2967 -1.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2227 -0.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8845 -1.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1652 -0.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4710 0.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8530 0.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9019 0.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1620 -0.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5929 1.5340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2839 0.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5929 1.5340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3328 0.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9393 0.4692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3708 -0.8280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1505 -0.9937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7059 0.4144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8819 -1.9363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7575 -1.8904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7116 -1.0148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6835 -0.4781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6376 0.3975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7620 0.3516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4237 -1.1347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4696 -2.0103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3452 -1.9644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6766 -0.4679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4563 -0.6336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9138 1.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7975 -1.1787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9573 2.0356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2284 2.0356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7186 1.5495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 19 1 0 0 0 0 3 18 1 0 0 0 0 3 21 1 0 0 0 0 4 11 1 0 0 0 0 4 39 1 0 0 0 0 5 23 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 24 1 0 0 0 0 7 16 2 0 0 0 0 7 17 1 0 0 0 0 8 23 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 15 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 40 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 42 1 0 0 0 0 M END $$$$ DR0139 Arsenic -OEChem-05042004182D 1 0 0 0 0 0 0 0 0999 V2000 2.0000 0.0000 0.0000 As 0 0 0 0 0 15 0 0 0 0 0 0 M END $$$$ DR0140 Artemether -OEChem-05042004262D 47 50 0 1 0 0 0 0 0999 V2000 4.3177 0.4203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7899 1.1100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4870 -0.3207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5402 1.3953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4004 -1.8275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6664 -0.2988 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7655 0.1351 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7603 -1.3362 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8959 -0.4383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5674 0.1351 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9042 -1.9296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6389 -1.8668 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5430 1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9657 -1.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1664 1.8919 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1664 1.8919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5237 -1.3465 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 0.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6330 -2.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3890 2.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2553 -1.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9996 0.5039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7870 -2.1858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3803 -0.7826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8780 -0.6561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5436 -2.4339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3394 -2.3712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1762 -2.1762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1564 1.5948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9844 0.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3491 -1.4127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7963 -2.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3044 2.4963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6078 2.1609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5329 -1.9664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2755 0.5614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4446 0.2814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7246 -0.5495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0130 -2.8632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6294 -3.4868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2530 -2.8704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9934 2.7288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5269 3.4712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7845 3.0048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5770 -1.8387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7854 -0.9870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9337 -0.7787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 6 1 1 1 0 0 0 2 10 1 0 0 0 0 2 15 1 0 0 0 0 3 10 1 0 0 0 0 3 17 1 0 0 0 0 4 15 1 0 0 0 0 17 5 1 6 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 22 1 1 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 23 1 1 0 0 0 9 14 1 0 0 0 0 9 18 1 1 0 0 0 9 24 1 0 0 0 0 10 25 1 6 0 0 0 11 14 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 6 0 0 0 12 28 1 0 0 0 0 13 16 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 1 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 M END $$$$ DR0141 Artemisinin -OEChem-05042004132D 42 45 0 1 0 0 0 0 0999 V2000 4.3177 0.4203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7899 1.1100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4870 -0.3207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5402 1.3953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4004 -1.8275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6664 -0.2988 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7655 0.1351 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7603 -1.3362 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8959 -0.4383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5674 0.1351 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9042 -1.9296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5430 1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9657 -1.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6389 -1.8668 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1664 1.8919 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1664 1.8919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5237 -1.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6330 -2.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3890 2.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9996 0.5039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7870 -2.1858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3803 -0.7826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8780 -0.6561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5436 -2.4339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3394 -2.3712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1564 1.5948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9844 0.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3491 -1.4127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7963 -2.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1762 -2.1762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3044 2.4963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6078 2.1609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2755 0.5614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4446 0.2814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7246 -0.5495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0130 -2.8632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6294 -3.4868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2530 -2.8704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9934 2.7288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5269 3.4712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7845 3.0048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 6 1 1 1 0 0 0 2 10 1 0 0 0 0 2 15 1 0 0 0 0 3 10 1 0 0 0 0 3 18 1 0 0 0 0 4 15 1 0 0 0 0 5 18 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 21 1 1 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 22 1 1 0 0 0 9 13 1 0 0 0 0 9 17 1 1 0 0 0 9 23 1 0 0 0 0 10 24 1 6 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 16 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 6 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 M END $$$$ DR0142 Artenimol -OEChem-05042003522D 44 47 0 1 0 0 0 0 0999 V2000 4.3177 0.4203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7899 1.1100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4870 -0.3207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5402 1.3953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4004 -1.8275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6664 -0.2988 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7655 0.1351 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7603 -1.3362 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8959 -0.4383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5674 0.1351 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9042 -1.9296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6389 -1.8668 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5430 1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9657 -1.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1664 1.8919 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1664 1.8919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5237 -1.3465 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 0.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6330 -2.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3890 2.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9996 0.5039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7798 -1.9559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3803 -0.7826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8780 -0.6561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5436 -2.4339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3394 -2.3712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1762 -2.1762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1564 1.5948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9844 0.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3491 -1.4127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7963 -2.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3044 2.4963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6078 2.1609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5329 -1.9664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2755 0.5614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4446 0.2814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7246 -0.5495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0130 -2.8632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6294 -3.4868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2530 -2.8704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9934 2.7288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5269 3.4712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7845 3.0048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9305 -1.5058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 6 1 1 1 0 0 0 2 10 1 0 0 0 0 2 15 1 0 0 0 0 3 10 1 0 0 0 0 3 17 1 0 0 0 0 4 15 1 0 0 0 0 17 5 1 6 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 21 1 1 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 22 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 1 0 0 0 9 23 1 0 0 0 0 10 24 1 6 0 0 0 11 14 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 6 0 0 0 12 27 1 0 0 0 0 13 16 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 M END $$$$ DR0143 LJPC-0118 -OEChem-05042004252D 55 58 0 1 0 0 0 0 0999 V2000 4.3177 0.4203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7899 1.1100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4870 -0.3207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5402 1.3953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4004 -1.8275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2335 -0.3089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7186 -1.2330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8855 -2.7516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6664 -0.2988 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7655 0.1351 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7603 -1.3362 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8959 -0.4383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5674 0.1351 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9042 -1.9296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6389 -1.8668 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5430 1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9657 -1.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1664 1.8919 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1664 1.8919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5237 -1.3465 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 0.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6330 -2.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3890 2.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2553 -1.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1321 -1.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9870 -1.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8637 -1.7518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9996 0.5039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7870 -2.1858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3803 -0.7826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8780 -0.6561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5436 -2.4339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3394 -2.3712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1762 -2.1762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1564 1.5948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9844 0.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3491 -1.4127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7963 -2.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3044 2.4963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6078 2.1609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5329 -1.9664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2755 0.5614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4446 0.2814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7246 -0.5495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0130 -2.8632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6294 -3.4868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2530 -2.8704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9934 2.7288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5269 3.4712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7845 3.0048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7440 -2.2732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5409 -2.2558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3750 -0.7873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5782 -0.8047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2622 -1.5312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 9 1 1 1 0 0 0 2 13 1 0 0 0 0 2 18 1 0 0 0 0 3 13 1 0 0 0 0 3 20 1 0 0 0 0 4 18 1 0 0 0 0 20 5 1 6 0 0 0 5 24 1 0 0 0 0 6 24 2 0 0 0 0 7 27 1 0 0 0 0 7 55 1 0 0 0 0 8 27 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 28 1 1 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 29 1 1 0 0 0 12 17 1 0 0 0 0 12 21 1 1 0 0 0 12 30 1 0 0 0 0 13 31 1 6 0 0 0 14 17 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 20 1 0 0 0 0 15 22 1 6 0 0 0 15 34 1 0 0 0 0 16 19 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 1 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 M END $$$$ DR0144 Ascorbic acid -OEChem-05042004192D 20 20 0 1 0 0 0 0 0999 V2000 5.0298 -0.5357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3548 1.5521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4608 -0.2266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0868 2.5521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1330 -2.2957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3086 -2.2957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 0.0521 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2208 1.0521 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4118 -0.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0868 1.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7208 -1.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7208 -1.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9782 0.4380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 1.6721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2989 0.9695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6974 1.6598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3548 2.1721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6238 2.8621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 -2.8621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 8 2 1 1 0 0 0 2 17 1 0 0 0 0 3 9 1 0 0 0 0 3 18 1 0 0 0 0 4 10 1 0 0 0 0 4 19 1 0 0 0 0 5 11 1 0 0 0 0 5 20 1 0 0 0 0 6 12 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 6 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 M END $$$$ DR0146 Asenapine maleate -OEChem-05042004262D 48 50 0 1 0 0 0 0 0999 V2000 6.5388 1.9510 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6572 4.8116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3165 9.1744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8524 11.1743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5844 9.1744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7184 9.6744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0430 1.4596 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.1572 2.6210 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2562 3.0548 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0212 1.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5711 2.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0582 3.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0337 4.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6091 0.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2807 4.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6572 4.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8107 2.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 4.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2712 4.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2916 5.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8084 2.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6134 5.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0402 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2629 5.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4505 10.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5844 11.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4505 9.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7184 10.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8442 2.1204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4366 3.2799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0666 1.0179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6409 1.6164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1693 2.8067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0594 1.9846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0505 0.8276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1677 0.2896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6658 1.7318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6205 3.6799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4022 4.9581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6838 6.2672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.2258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6320 3.8346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0386 6.5282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9874 10.9843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5844 11.7943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3165 8.5544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3154 10.8643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 27 1 0 0 0 0 3 47 1 0 0 0 0 4 28 1 0 0 0 0 4 48 1 0 0 0 0 5 27 2 0 0 0 0 6 28 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 6 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 1 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 16 1 0 0 0 0 13 18 2 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 17 38 1 0 0 0 0 18 22 1 0 0 0 0 18 39 1 0 0 0 0 19 23 2 0 0 0 0 19 40 1 0 0 0 0 20 24 1 0 0 0 0 20 41 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 M END $$$$ DR0147 Astemizole -OEChem-05042004002D 65 69 0 0 0 0 0 0 0999 V2000 2.3176 5.8303 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.2619 -5.8303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -1.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 1.0979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.9026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.2931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 0.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -2.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -2.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 1.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -3.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 2.8531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 3.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -4.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -3.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -4.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2619 -4.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 4.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3426 3.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -4.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9639 5.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6747 4.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9854 5.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2619 -5.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0719 0.7688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7869 -0.2356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7869 -1.0327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3445 0.4439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6542 0.8424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 -1.7123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 -2.1108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7368 -1.0327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7368 -0.2356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6793 -2.5783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3695 -2.9768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5719 1.6348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8445 -2.1542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1542 -1.7556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5359 2.5611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3715 3.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6419 -4.0983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0719 -2.6953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.9079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.2879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4519 -5.5012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8819 -4.0983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2384 4.6758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 2.8019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1565 5.8816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0681 4.0076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2619 -6.4503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8819 -5.8303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2619 -5.2103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 30 1 0 0 0 0 2 34 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 4 46 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 14 2 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 15 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 19 51 1 0 0 0 0 20 28 2 0 0 0 0 20 29 1 0 0 0 0 21 26 1 0 0 0 0 21 52 1 0 0 0 0 22 27 2 0 0 0 0 22 53 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 24 25 2 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 26 30 2 0 0 0 0 26 57 1 0 0 0 0 27 30 1 0 0 0 0 27 58 1 0 0 0 0 28 31 1 0 0 0 0 28 59 1 0 0 0 0 29 32 2 0 0 0 0 29 60 1 0 0 0 0 31 33 2 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 M END $$$$ DR0148 BMS-650032 -OEChem-05042003572D 97101 0 1 0 0 0 0 0999 V2000 2.0000 1.5474 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.5447 -0.6558 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.5557 -0.8649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3537 -0.0680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7357 -1.2436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5611 -0.9694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 0.5715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8801 -2.1490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7210 -3.4535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1222 -4.4715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 4.5715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3801 0.7532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9569 0.1532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4788 -1.1309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3033 -2.7490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 2.0715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3746 0.8577 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2701 1.8522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1836 1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9624 0.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1325 -1.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6823 2.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0460 -1.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2370 -2.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9788 -0.2649 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9734 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3097 0.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 0.0715 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5007 -0.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0890 3.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8856 -2.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2978 -2.8535 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7045 -3.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1112 -4.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7910 -4.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6181 -3.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 1.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7155 -3.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 2.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 3.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 1.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 3.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 3.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1332 -4.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 3.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 2.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 3.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5454 -5.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3242 -3.6747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9422 -4.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 5.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.3340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6296 1.0148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5303 1.9595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0157 1.2548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5537 -1.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0657 2.5964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4920 -2.3023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3927 -1.3576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6410 -2.6303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5088 -3.0166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2091 0.7196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3165 -0.7849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8113 0.8427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9997 1.0152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8762 -0.2662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8807 -0.9230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4359 -1.5396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7056 3.6396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7246 4.0764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9334 -3.3551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0511 -2.1826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5448 -4.9328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3634 -5.2470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6776 -4.4284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 -3.6074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2246 -4.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0432 -4.7402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8702 -3.9267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1845 -3.1081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3659 -2.7939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 0.9169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 3.3815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 4.2261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 3.4044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0438 -4.7071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1810 -5.5731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0470 -5.4359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6886 -3.1731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8226 -3.3103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9597 -4.1763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5778 -5.3518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4438 -5.2147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3066 -4.3487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7062 4.5346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 5.3815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0862 5.6084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 46 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 13 1 0 0 0 0 2 21 1 0 0 0 0 3 20 2 0 0 0 0 6 26 2 0 0 0 0 28 7 1 6 0 0 0 7 37 1 0 0 0 0 8 31 2 0 0 0 0 9 38 1 0 0 0 0 9 44 1 0 0 0 0 10 38 2 0 0 0 0 11 43 1 0 0 0 0 11 51 1 0 0 0 0 17 12 1 1 0 0 0 12 26 1 0 0 0 0 12 55 1 0 0 0 0 13 20 1 0 0 0 0 13 62 1 0 0 0 0 14 25 1 0 0 0 0 14 29 1 0 0 0 0 14 31 1 0 0 0 0 32 15 1 6 0 0 0 15 38 1 0 0 0 0 15 72 1 0 0 0 0 16 37 2 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 6 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 56 1 0 0 0 0 22 30 2 0 0 0 0 22 57 1 0 0 0 0 23 24 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 26 1 1 0 0 0 25 27 1 0 0 0 0 25 63 1 0 0 0 0 27 28 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 71 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 36 81 1 0 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 40 43 1 0 0 0 0 40 45 1 0 0 0 0 41 46 2 0 0 0 0 41 82 1 0 0 0 0 42 43 2 0 0 0 0 42 83 1 0 0 0 0 44 48 1 0 0 0 0 44 49 1 0 0 0 0 44 50 1 0 0 0 0 45 47 2 0 0 0 0 45 84 1 0 0 0 0 46 47 1 0 0 0 0 47 85 1 0 0 0 0 48 86 1 0 0 0 0 48 87 1 0 0 0 0 48 88 1 0 0 0 0 49 89 1 0 0 0 0 49 90 1 0 0 0 0 49 91 1 0 0 0 0 50 92 1 0 0 0 0 50 93 1 0 0 0 0 50 94 1 0 0 0 0 51 95 1 0 0 0 0 51 96 1 0 0 0 0 51 97 1 0 0 0 0 M END $$$$ DR0149 PTC-124 -OEChem-05042003522D 30 32 0 0 0 0 0 0 0999 V2000 7.0871 1.4496 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.6586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 0.7076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 0.7076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6859 2.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6804 2.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2791 3.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2682 3.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8669 4.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8614 4.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.0702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.6902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 3.4460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8848 3.1073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6147 4.7566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2259 4.5873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.1902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 3 21 1 0 0 0 0 3 30 1 0 0 0 0 4 21 2 0 0 0 0 5 8 1 0 0 0 0 5 10 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 17 2 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 13 15 2 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 17 26 1 0 0 0 0 18 20 1 0 0 0 0 18 27 1 0 0 0 0 19 20 2 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 M END $$$$ DR0150 Atazanavir -OEChem-05042003562D 103105 0 1 0 0 0 0 0999 V2000 6.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.7320 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2942 -2.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 -2.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -2.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -2.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -0.9440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -0.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -0.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7573 -4.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9842 -4.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8312 -4.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8312 -2.9440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6042 -2.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7573 -2.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17 1 1 6 0 0 0 1 84 1 0 0 0 0 2 22 2 0 0 0 0 3 26 2 0 0 0 0 4 33 1 0 0 0 0 4 45 1 0 0 0 0 5 36 1 0 0 0 0 5 47 1 0 0 0 0 6 33 2 0 0 0 0 7 36 2 0 0 0 0 15 8 1 1 0 0 0 8 22 1 0 0 0 0 8 60 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 9 30 1 0 0 0 0 16 10 1 1 0 0 0 10 33 1 0 0 0 0 10 70 1 0 0 0 0 11 26 1 0 0 0 0 11 80 1 0 0 0 0 20 12 1 6 0 0 0 12 36 1 0 0 0 0 12 83 1 0 0 0 0 13 46 1 0 0 0 0 13 50 2 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 15 52 1 0 0 0 0 16 22 1 0 0 0 0 16 53 1 0 0 0 0 17 19 1 0 0 0 0 17 54 1 0 0 0 0 18 20 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 26 1 0 0 0 0 20 57 1 0 0 0 0 21 31 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 29 77 1 0 0 0 0 29 78 1 0 0 0 0 29 79 1 0 0 0 0 30 32 1 0 0 0 0 30 81 1 0 0 0 0 30 82 1 0 0 0 0 31 34 2 0 0 0 0 31 35 1 0 0 0 0 32 37 2 0 0 0 0 32 38 1 0 0 0 0 34 39 1 0 0 0 0 34 85 1 0 0 0 0 35 40 2 0 0 0 0 35 86 1 0 0 0 0 37 42 1 0 0 0 0 37 87 1 0 0 0 0 38 43 2 0 0 0 0 38 88 1 0 0 0 0 39 41 2 0 0 0 0 39 89 1 0 0 0 0 40 41 1 0 0 0 0 40 90 1 0 0 0 0 41 91 1 0 0 0 0 42 44 2 0 0 0 0 42 92 1 0 0 0 0 43 44 1 0 0 0 0 43 93 1 0 0 0 0 44 46 1 0 0 0 0 45 94 1 0 0 0 0 45 95 1 0 0 0 0 45 96 1 0 0 0 0 46 48 2 0 0 0 0 47 97 1 0 0 0 0 47 98 1 0 0 0 0 47 99 1 0 0 0 0 48 49 1 0 0 0 0 48100 1 0 0 0 0 49 51 2 0 0 0 0 49101 1 0 0 0 0 50 51 1 0 0 0 0 50102 1 0 0 0 0 51103 1 0 0 0 0 M END $$$$ DR0153 Atomoxetine hydrochloride -OEChem-05042004192D 42 42 0 1 0 0 0 0 0999 V2000 3.0680 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 6.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.6200 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0010 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 9.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 9.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 9.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6025 5.6450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 5.6450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2656 7.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4685 7.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 7.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 7.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 9.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 9.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 4.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 10.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9091 6.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1360 6.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2891 7.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 5.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 4.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0680 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 42 1 0 0 0 0 4 2 1 1 0 0 0 2 8 1 0 0 0 0 3 7 1 0 0 0 0 3 16 1 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 9 12 1 0 0 0 0 9 26 1 0 0 0 0 10 13 2 0 0 0 0 10 27 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 15 2 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 14 19 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 20 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 M END $$$$ DR0155 Atorvastatin calcium -OEChem-05042004222D 151156 0 1 0 0 0 0 0999 V2000 13.9817 -1.1867 0.0000 Ca 0 2 0 0 0 0 0 0 0 0 0 0 22.5185 -6.9059 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8566 -2.9392 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 18.8564 -3.2452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6912 -1.0845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1622 -2.8850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3853 -1.4446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6008 -0.6626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4937 3.6113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9327 -0.8777 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 15.4680 -2.5249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2385 -0.5175 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 12.0796 -1.8047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7095 -2.3181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4617 0.9229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.1996 0.3555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1879 3.9714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.0185 -1.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5662 1.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7585 -2.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2049 0.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5185 -2.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4836 0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4308 -0.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4323 2.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0185 -1.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6527 2.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0153 -1.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1559 0.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3276 -2.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9836 1.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0643 -2.2670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8991 -0.1063 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.3211 -1.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8501 0.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5185 -3.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0768 -0.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4362 -0.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8375 0.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4323 3.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2983 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0 0 0 0 0 0 0 5.5642 6.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2699 -3.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0495 -3.1746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7163 -0.1279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4959 -0.2936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.1786 -1.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9692 2.7274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5039 -1.5763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7243 -1.4106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6445 0.9445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8648 1.1102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5250 -2.6819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3094 -0.2979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8097 -1.2162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0301 -1.0505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3387 0.5844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5590 0.7501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3714 -0.0460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8196 -0.7274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5010 -1.2792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.4039 0.1033 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7.3128 5.4271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.9863 1.8042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7162 3.4535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2314 6.4284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9760 7.0117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.3274 3.2842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4353 7.5124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 66 1 0 0 0 0 3 67 1 0 0 0 0 32 4 1 1 0 0 0 4122 1 0 0 0 0 33 5 1 6 0 0 0 5123 1 0 0 0 0 44 6 1 1 0 0 0 6138 1 0 0 0 0 45 7 1 6 0 0 0 7139 1 0 0 0 0 8 46 2 0 0 0 0 9 47 2 0 0 0 0 10 72 1 0 0 0 0 11 72 2 0 0 0 0 12 73 1 0 0 0 0 13 73 2 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 14 22 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 15 23 1 0 0 0 0 16 46 1 0 0 0 0 16 68 1 0 0 0 0 16128 1 0 0 0 0 17 47 1 0 0 0 0 17 69 1 0 0 0 0 17129 1 0 0 0 0 18 24 1 0 0 0 0 18 26 2 0 0 0 0 19 25 1 0 0 0 0 19 27 2 0 0 0 0 20 28 1 0 0 0 0 20 84 1 0 0 0 0 20 85 1 0 0 0 0 21 29 1 0 0 0 0 21 86 1 0 0 0 0 21 87 1 0 0 0 0 22 30 2 0 0 0 0 22 36 1 0 0 0 0 23 31 2 0 0 0 0 23 37 1 0 0 0 0 24 38 1 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0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 -0.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 2.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -1.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -1.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 -0.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 2.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 0.1671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 1.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 13 1 0 0 0 0 2 42 1 0 0 0 0 3 14 2 0 0 0 0 4 18 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 27 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 20 1 0 0 0 0 15 37 1 0 0 0 0 16 21 2 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 22 2 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 20 23 2 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 25 1 0 0 0 0 22 41 1 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 M END $$$$ DR0159 Avanafil -OEChem-05042004312D 60 63 0 1 0 0 0 0 0999 V2000 2.0000 -2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.4975 -3.8918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0327 -2.2445 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0109 -2.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5109 -1.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8418 -0.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2896 -2.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 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7.1962 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 16 1 0 0 0 0 2 44 1 0 0 0 0 3 22 2 0 0 0 0 4 29 1 0 0 0 0 4 31 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 17 1 0 0 0 0 6 17 1 0 0 0 0 6 18 2 0 0 0 0 7 17 2 0 0 0 0 7 20 1 0 0 0 0 8 18 1 0 0 0 0 8 21 1 0 0 0 0 8 46 1 0 0 0 0 9 22 1 0 0 0 0 9 26 1 0 0 0 0 9 49 1 0 0 0 0 10 30 2 0 0 0 0 10 32 1 0 0 0 0 11 30 1 0 0 0 0 11 33 2 0 0 0 0 12 13 1 0 0 0 0 12 16 1 1 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 24 50 1 0 0 0 0 25 28 2 0 0 0 0 25 51 1 0 0 0 0 26 30 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 34 2 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 M END $$$$ DR0161 Avatrombopag maleate -OEChem-05042004322D 88 92 0 0 0 0 0 0 0999 V2000 8.3504 5.1200 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.5363 14.5067 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.1395 10.2078 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.0363 11.9679 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.9485 0.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2164 0.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2164 8.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 9.3567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 7.3567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 7.8567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 7.3567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6851 13.5859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8607 11.9679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0825 4.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7575 10.2078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9485 8.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9485 5.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0974 14.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5041 15.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1028 14.2904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9163 16.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5150 15.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9218 16.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2784 12.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6796 13.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8662 11.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2674 12.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4485 11.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0825 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4485 11.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2164 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9485 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2164 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9485 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9485 9.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0363 11.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0825 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0825 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2164 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7273 12.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0825 7.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0825 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2164 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9485 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5363 13.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3453 12.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 9.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 8.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 8.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 7.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8452 13.8285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0181 14.9618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9348 15.7544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5456 14.0186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2737 13.6944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4736 16.3893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7454 16.7135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 15.4461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0844 14.6534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9650 16.6314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3202 16.1629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7644 13.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8477 12.2264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2369 13.9622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5088 14.2864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3089 11.5915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0371 11.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7814 12.5347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6981 13.3274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6194 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6059 2.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0044 2.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1605 2.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5591 2.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0044 4.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6059 3.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5591 3.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1605 4.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4854 8.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1376 13.1105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6795 6.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4854 6.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9485 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9349 13.1105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 9.9767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 9.1667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 9.0467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 6.7367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 45 1 0 0 0 0 3 28 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 4 46 1 0 0 0 0 5 38 1 0 0 0 0 5 83 1 0 0 0 0 6 38 2 0 0 0 0 7 42 2 0 0 0 0 8 49 1 0 0 0 0 8 87 1 0 0 0 0 9 50 1 0 0 0 0 9 88 1 0 0 0 0 10 49 2 0 0 0 0 11 50 2 0 0 0 0 12 18 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 37 1 0 0 0 0 15 30 1 0 0 0 0 15 35 2 0 0 0 0 16 35 1 0 0 0 0 16 42 1 0 0 0 0 16 79 1 0 0 0 0 17 37 1 0 0 0 0 17 44 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 51 1 0 0 0 0 19 21 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 22 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 23 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 23 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 26 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 27 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 38 1 0 0 0 0 29 70 1 0 0 0 0 30 36 1 0 0 0 0 31 33 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 34 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 36 40 2 0 0 0 0 37 39 2 0 0 0 0 39 43 1 0 0 0 0 40 45 1 0 0 0 0 40 80 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 41 44 1 0 0 0 0 43 81 1 0 0 0 0 44 82 1 0 0 0 0 45 46 2 0 0 0 0 46 84 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 47 85 1 0 0 0 0 48 50 1 0 0 0 0 48 86 1 0 0 0 0 M END $$$$ DR0162 Axitinib -OEChem-05042004242D 46 49 0 0 0 0 0 0 0999 V2000 5.1350 -1.6565 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.1565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6793 -1.4612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2629 -0.6565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.1565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6113 2.9998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6793 0.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9900 1.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9685 1.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2791 2.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2576 2.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5683 3.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9220 3.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9005 4.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.2765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.9635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8719 -2.0506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5759 1.5602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 0.1535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3825 0.8435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.9635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6717 2.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1750 3.5401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9169 -4.1565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.7765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1569 -4.1565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5079 4.4118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0931 4.7458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 32 1 0 0 0 0 4 9 2 0 0 0 0 5 21 1 0 0 0 0 5 26 1 0 0 0 0 5 39 1 0 0 0 0 6 23 1 0 0 0 0 6 27 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 2 0 0 0 0 15 33 1 0 0 0 0 16 19 2 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 17 34 1 0 0 0 0 18 23 1 0 0 0 0 18 35 1 0 0 0 0 19 22 1 0 0 0 0 19 36 1 0 0 0 0 20 22 2 0 0 0 0 20 37 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 28 2 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 M END $$$$ DR0163 Azacitidine -OEChem-05042004302D 29 30 0 1 0 0 0 0 0999 V2000 3.6377 1.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2068 0.9766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5345 3.0457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 2.9412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7147 -0.3021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4467 -0.3021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5807 -1.8021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3128 -1.8021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4467 -3.3021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2558 1.2857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9467 2.2367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9467 2.2367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4467 0.6979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3590 3.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5807 -0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3128 -0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4467 -2.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6942 1.7241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6653 2.7891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8943 0.4164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3344 2.1397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9162 3.3175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1880 3.6417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6676 1.3915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2823 3.6121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8497 -0.4921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.4428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9837 -3.6121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9098 -3.6121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 10 2 1 1 0 0 0 2 24 1 0 0 0 0 11 3 1 1 0 0 0 3 25 1 0 0 0 0 4 14 1 0 0 0 0 4 27 1 0 0 0 0 5 15 2 0 0 0 0 13 6 1 6 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 15 1 0 0 0 0 7 17 2 0 0 0 0 8 16 2 0 0 0 0 8 17 1 0 0 0 0 9 17 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 14 1 6 0 0 0 12 21 1 0 0 0 0 13 20 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 16 26 1 0 0 0 0 M END $$$$ DR0164 Azathioprine -OEChem-05042004002D 26 28 0 0 0 0 0 0 0999 V2000 4.4487 -0.0709 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0134 3.0709 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.1724 1.7837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 0.0224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2610 -1.2662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.6315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -1.5709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2610 -2.8756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2213 2.0928 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.4487 -3.0709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -1.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -1.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4782 1.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -2.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4612 -0.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8446 -2.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -2.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 0.7007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8548 -0.8269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3323 -1.5622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0677 -1.0847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4536 -0.6768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4646 -2.0709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0457 -2.8809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 9 1 0 0 0 0 3 9 2 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 5 12 1 0 0 0 0 5 18 1 0 0 0 0 5 24 1 0 0 0 0 6 14 1 0 0 0 0 6 15 2 0 0 0 0 7 13 2 0 0 0 0 7 19 1 0 0 0 0 8 16 1 0 0 0 0 8 18 2 0 0 0 0 9 14 1 0 0 0 0 10 16 1 0 0 0 0 10 19 2 0 0 0 0 11 14 2 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 M CHG 2 2 -1 9 1 M END $$$$ DR0165 Azelastine -OEChem-05042004012D 51 54 0 1 0 0 0 0 0999 V2000 8.1301 -3.3387 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.6613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5452 2.3236 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.5321 1.1613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.1613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.6613 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3233 2.6585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2243 1.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0564 3.3387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1799 1.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0452 3.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5424 2.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.3387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.3387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.3734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.3387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -3.3387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3749 1.0418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0134 3.1954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7309 2.4758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7698 0.6763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5343 0.5611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2829 3.9158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5441 3.6880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2262 0.7745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7930 1.3003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6377 3.3724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9989 3.8079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5888 1.7801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1607 2.4447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4961 3.0166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0555 -1.2310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4540 -1.9213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 2.3159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -0.9933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 1.4942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.1716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.7187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 -3.1487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 -1.5287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -3.9587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 12 2 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 5 15 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 22 2 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 26 2 0 0 0 0 24 49 1 0 0 0 0 25 27 2 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 M END $$$$ DR0166 Azelnidipine -OEChem-05042004252D 77 81 0 1 0 0 0 0 0999 V2000 7.5549 -1.2936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4209 0.2064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7510 -1.2936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8850 0.2064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8850 3.2064 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 12.7510 1.7064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1529 -2.7936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4209 -2.7936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8850 2.2064 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.6888 -0.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7229 -1.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4300 0.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4209 -0.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2869 -1.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1529 -0.7936 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8660 0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0190 -1.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2869 -2.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1529 0.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0190 -2.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8850 -0.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0190 0.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2869 0.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8850 -2.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0190 1.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2869 1.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1529 2.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6171 -0.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4831 -1.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6171 0.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6079 -1.4082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1241 -1.2128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8834 -1.6512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0289 0.3328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2696 0.7712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6899 -0.4836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.6036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.6036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.2236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.2236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.2236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1529 -3.4136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5559 0.3964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7500 0.3964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5750 -3.3305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4219 -3.1035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1950 -2.2566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4209 -3.4136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8840 -2.4836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7500 2.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1529 2.8264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6171 -1.4136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1731 -1.8305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0200 -1.6036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7931 -0.7566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2371 0.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6171 0.8264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9971 0.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 17 2 0 0 0 0 3 34 1 0 0 0 0 3 41 1 0 0 0 0 4 34 2 0 0 0 0 5 10 1 0 0 0 0 6 10 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 25 1 0 0 0 0 8 27 1 0 0 0 0 8 59 1 0 0 0 0 9 25 1 0 0 0 0 9 67 1 0 0 0 0 9 68 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 49 1 0 0 0 0 15 20 2 0 0 0 0 15 22 1 0 0 0 0 16 21 2 0 0 0 0 16 23 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 25 2 0 0 0 0 19 24 1 0 0 0 0 19 26 1 0 0 0 0 19 50 1 0 0 0 0 20 28 1 0 0 0 0 20 51 1 0 0 0 0 21 29 1 0 0 0 0 21 52 1 0 0 0 0 22 30 2 0 0 0 0 22 53 1 0 0 0 0 23 31 2 0 0 0 0 23 54 1 0 0 0 0 24 27 2 0 0 0 0 24 34 1 0 0 0 0 26 35 2 0 0 0 0 26 36 1 0 0 0 0 27 37 1 0 0 0 0 28 32 2 0 0 0 0 28 55 1 0 0 0 0 29 33 2 0 0 0 0 29 56 1 0 0 0 0 30 32 1 0 0 0 0 30 57 1 0 0 0 0 31 33 1 0 0 0 0 31 58 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 35 38 1 0 0 0 0 35 62 1 0 0 0 0 36 39 2 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 38 40 2 0 0 0 0 39 40 1 0 0 0 0 39 69 1 0 0 0 0 40 70 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 71 1 0 0 0 0 42 72 1 0 0 0 0 42 73 1 0 0 0 0 42 74 1 0 0 0 0 43 75 1 0 0 0 0 43 76 1 0 0 0 0 43 77 1 0 0 0 0 M CHG 2 5 -1 10 1 M END $$$$ DR0167 NE-10064 -OEChem-05042004312D 60 63 0 0 0 0 0 0 0999 V2000 6.3669 -8.3046 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8380 1.0259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3582 1.0259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5579 -3.7168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.3046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 7.3046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.2342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6859 -1.0432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 5.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 6.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 8.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 0.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 0.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -0.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2791 -1.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8669 -2.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3669 -4.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8669 -2.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1759 -3.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3669 -5.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2329 -5.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5009 -5.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2329 -6.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5009 -6.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3669 -7.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 5.2220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 5.9123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 5.9123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 5.2220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 4.4123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 3.7220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 6.6970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 7.3872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 7.3872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 6.6970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 3.6970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 4.3872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.9123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.2220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.8872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 8.3046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 8.9246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 8.3046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 -0.3631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1629 -0.8508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 -2.0216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2313 -2.2642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7656 -3.9084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7699 -5.4946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9640 -5.4946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7699 -7.1146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9640 -7.1146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 19 2 0 0 0 0 3 20 2 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 2 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 21 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 57 1 0 0 0 0 29 31 2 0 0 0 0 29 58 1 0 0 0 0 30 32 2 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 M END $$$$ DR0168 Azithromycin -OEChem-05042004122D 124126 0 1 0 0 0 0 0999 V2000 7.5612 -1.6208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9331 0.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6538 -1.9974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8291 -1.6208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7742 1.9071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0612 3.4106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3097 0.3610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5612 -3.6208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1289 1.8560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0591 4.6137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5419 3.8582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5090 3.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6685 1.3279 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.8291 -4.6208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0612 -0.7548 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3180 -0.0857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0122 -1.0638 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9113 0.8279 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0067 -0.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8728 -0.4593 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9113 1.8279 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6951 -2.1208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5090 -0.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9821 0.9290 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6415 -1.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 0.5689 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6951 -3.1208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4605 0.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8291 -3.6208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2389 0.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0800 1.5470 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4605 2.3060 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0067 3.6150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9631 -3.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8728 3.1150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8231 2.2161 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9631 -2.1208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0122 3.7196 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5419 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3180 2.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9331 2.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9789 -0.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3741 2.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8054 4.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9077 4.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6685 1.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6152 3.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0971 -1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 -5.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6951 -5.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9941 5.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0007 -0.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4488 -0.8518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7191 0.0748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6298 0.2755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8358 -1.5553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8151 -0.3696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4919 -0.4268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6298 2.3803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6951 -1.5008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1446 -0.1719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0074 -1.0379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8734 -1.1750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1110 0.3225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1597 -2.2311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0317 -2.3228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1234 -1.4508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6951 -3.7408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7891 -0.1761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8942 0.6019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2922 -3.9308 0.0000 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0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9405 2.9649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1219 3.2792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1785 3.7217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3005 4.5900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4322 4.7120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5262 4.6708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0577 5.3157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6685 0.7079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2885 1.3279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6685 1.9479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2216 3.3232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4863 3.8007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0087 3.0654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4071 -1.0839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5601 -1.3108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7871 -2.1578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0981 -3.3108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5391 4.9514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1483 3.7293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6531 -4.5839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4262 -5.4308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2731 -5.6578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3851 -5.6578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 -5.4308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0051 -4.5839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2463 5.6872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4277 5.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7420 4.5544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4111 -0.3984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8091 -1.1796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5904 -0.7816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15 1 1 6 0 0 0 22 1 1 1 0 0 0 18 2 1 6 0 0 0 24 2 1 1 0 0 0 17 3 1 1 0 0 0 3 82 1 0 0 0 0 4 22 1 0 0 0 0 4 37 1 0 0 0 0 5 24 1 0 0 0 0 5 36 1 0 0 0 0 6 38 1 0 0 0 0 6 40 1 0 0 0 0 26 7 1 1 0 0 0 7 52 1 0 0 0 0 27 8 1 6 0 0 0 8109 1 0 0 0 0 31 9 1 1 0 0 0 9110 1 0 0 0 0 33 10 1 1 0 0 0 10111 1 0 0 0 0 35 11 1 6 0 0 0 11112 1 0 0 0 0 12 40 2 0 0 0 0 13 28 1 0 0 0 0 13 32 1 0 0 0 0 13 46 1 0 0 0 0 29 14 1 1 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 53 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 1 0 0 0 16 54 1 0 0 0 0 17 19 1 0 0 0 0 17 25 1 0 0 0 0 18 21 1 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 28 1 0 0 0 0 20 39 1 6 0 0 0 20 58 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 1 0 0 0 21 59 1 0 0 0 0 22 27 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 30 1 0 0 0 0 24 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 26 42 1 0 0 0 0 27 29 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 34 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 31 36 1 0 0 0 0 31 74 1 0 0 0 0 32 35 1 0 0 0 0 32 43 1 1 0 0 0 32 75 1 0 0 0 0 33 35 1 0 0 0 0 33 38 1 0 0 0 0 33 44 1 0 0 0 0 34 37 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 35 78 1 0 0 0 0 36 47 1 6 0 0 0 36 79 1 0 0 0 0 37 48 1 1 0 0 0 37 80 1 0 0 0 0 38 45 1 6 0 0 0 38 81 1 0 0 0 0 39 83 1 0 0 0 0 39 84 1 0 0 0 0 39 85 1 0 0 0 0 41 86 1 0 0 0 0 41 87 1 0 0 0 0 41 88 1 0 0 0 0 42 89 1 0 0 0 0 42 90 1 0 0 0 0 42 91 1 0 0 0 0 43 92 1 0 0 0 0 43 93 1 0 0 0 0 43 94 1 0 0 0 0 44 95 1 0 0 0 0 44 96 1 0 0 0 0 44 97 1 0 0 0 0 45 51 1 0 0 0 0 45 98 1 0 0 0 0 45 99 1 0 0 0 0 46100 1 0 0 0 0 46101 1 0 0 0 0 46102 1 0 0 0 0 47103 1 0 0 0 0 47104 1 0 0 0 0 47105 1 0 0 0 0 48106 1 0 0 0 0 48107 1 0 0 0 0 48108 1 0 0 0 0 49113 1 0 0 0 0 49114 1 0 0 0 0 49115 1 0 0 0 0 50116 1 0 0 0 0 50117 1 0 0 0 0 50118 1 0 0 0 0 51119 1 0 0 0 0 51120 1 0 0 0 0 51121 1 0 0 0 0 52122 1 0 0 0 0 52123 1 0 0 0 0 52124 1 0 0 0 0 M END $$$$ DR0169 Aztreonam -OEChem-05042004202D 45 46 0 1 0 0 0 0 0999 V2000 3.3328 3.2103 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.8243 1.8257 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7437 3.3366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 3.8794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6637 2.4671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0019 3.9534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0290 2.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4053 -0.7216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7326 -3.3470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0384 -2.9869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0759 2.5412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8701 0.9257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3563 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3243 0.2868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0844 0.5656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1283 1.5425 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1269 1.5949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0746 2.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4592 0.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8211 1.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5643 0.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -1.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5153 0.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2192 -1.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1755 -1.9076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8243 1.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9895 -2.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1333 0.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5438 1.7495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6865 1.8618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9984 1.2142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0443 0.3386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9199 0.3845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7412 0.3193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.6878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3481 -0.8853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 -1.3629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0903 -2.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0466 -2.5141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7820 -2.0365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3044 -1.3012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4599 2.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6037 -3.9534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5452 0.9805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2133 -0.0408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 11 1 0 0 0 0 2 26 1 0 0 0 0 2 28 1 0 0 0 0 3 18 2 0 0 0 0 4 35 1 0 0 0 0 7 20 2 0 0 0 0 8 13 1 0 0 0 0 8 22 1 0 0 0 0 9 27 1 0 0 0 0 9 43 1 0 0 0 0 10 27 2 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 17 12 1 1 0 0 0 12 20 1 0 0 0 0 12 34 1 0 0 0 0 13 21 2 0 0 0 0 14 23 1 0 0 0 0 14 28 2 0 0 0 0 15 28 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 6 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 17 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 27 1 0 0 0 0 23 26 2 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 M END $$$$ DR0170 DRF-2593 -OEChem-05042004322D 45 48 0 1 0 0 0 0 0999 V2000 9.0532 2.9139 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6223 2.6048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -4.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7744 4.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -3.1739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3622 3.8649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.6739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 2.3261 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.8622 1.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 0.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6712 2.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -3.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3622 3.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -3.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -3.7086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3098 2.0446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0742 0.7435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4728 1.4337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5331 -0.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.9461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6101 -2.2565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0087 -1.5663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.2939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7272 1.1361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7266 4.3665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0881 -4.2109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 -3.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7081 -3.1370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -4.3286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.0193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -3.5068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 23 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 12 2 0 0 0 0 4 20 2 0 0 0 0 5 23 2 0 0 0 0 6 13 1 0 0 0 0 6 20 1 0 0 0 0 6 24 1 0 0 0 0 7 12 1 0 0 0 0 7 23 1 0 0 0 0 7 38 1 0 0 0 0 8 13 2 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 14 21 1 0 0 0 0 14 32 1 0 0 0 0 15 22 2 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 25 2 0 0 0 0 19 26 2 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 27 1 0 0 0 0 25 42 1 0 0 0 0 26 28 1 0 0 0 0 26 43 1 0 0 0 0 27 28 2 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 M END $$$$ DR0171 Baloxavir marboxil -OEChem-05042003542D 63 68 0 1 0 0 0 0 0999 V2000 6.8290 4.6185 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0038 5.1365 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4916 3.7549 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.9950 0.9487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3290 -1.5721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5806 -1.6067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7988 -0.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 -3.1166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8833 -4.6265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3290 1.4279 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.1950 -0.0721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4630 0.9279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1950 0.9279 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3290 2.4279 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0890 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0890 -0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4630 -0.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3290 -0.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4280 2.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2300 2.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9950 -0.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2055 3.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5690 1.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4525 3.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5690 -0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6755 2.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8290 4.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9825 2.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6630 0.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6630 -0.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2150 4.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4430 4.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6778 2.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9802 2.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4460 3.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2120 3.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7204 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -3.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0231 -5.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1885 1.7778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8540 2.0980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4826 1.9416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6844 1.9323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6844 -1.0766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4826 -1.0858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2041 -0.6766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6059 0.0131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5762 2.0825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8204 1.5388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9670 5.2230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2704 4.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8376 1.5388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1272 1.2608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5740 4.7650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2249 2.0175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4331 2.0175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8038 3.6414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5016 -1.5366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1111 -2.2314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7069 -4.6032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4898 -5.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3393 -5.6698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 28 1 0 0 0 0 2 32 1 0 0 0 0 3 36 1 0 0 0 0 4 16 1 0 0 0 0 4 22 1 0 0 0 0 5 19 2 0 0 0 0 6 26 1 0 0 0 0 6 38 1 0 0 0 0 7 31 2 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 39 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 15 11 1 1 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 13 18 1 0 0 0 0 13 24 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 1 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 22 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 26 2 0 0 0 0 20 23 2 0 0 0 0 20 27 1 0 0 0 0 21 25 1 0 0 0 0 21 29 2 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 28 1 0 0 0 0 23 32 1 0 0 0 0 24 30 2 0 0 0 0 24 49 1 0 0 0 0 25 33 2 0 0 0 0 26 31 1 0 0 0 0 27 34 2 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 35 1 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 32 36 2 0 0 0 0 33 37 1 0 0 0 0 33 55 1 0 0 0 0 34 36 1 0 0 0 0 34 56 1 0 0 0 0 35 37 2 0 0 0 0 35 57 1 0 0 0 0 37 58 1 0 0 0 0 38 59 1 0 0 0 0 38 60 1 0 0 0 0 40 61 1 0 0 0 0 40 62 1 0 0 0 0 40 63 1 0 0 0 0 M END $$$$ DR0172 BAX-2793Z -OEChem-05042004262D 57 58 0 1 0 0 0 0 0999 V2000 3.6424 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 7.6330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 4.6330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9487 9.9080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0812 6.4378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6811 8.5450 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.2690 4.6330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0812 4.8283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.1330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3919 7.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3704 7.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6648 5.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6648 5.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6596 8.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0132 9.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1648 4.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 3.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9702 9.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3239 10.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 6.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1648 4.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6648 3.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6648 3.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1648 3.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1648 3.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3713 8.0079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7781 7.4756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3910 6.9748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9842 7.5072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2474 5.8451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5572 6.2436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6801 8.1316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2734 8.6639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4663 9.5814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6307 8.8014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6490 3.6330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 3.0130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8890 3.6330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9497 10.3214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3564 9.7891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9132 10.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5165 10.8292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7346 10.4325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 7.1700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.9430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 6.0961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4748 5.3040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0448 3.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2848 3.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8548 2.4980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1413 10.4973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4748 2.4980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6424 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 57 1 0 0 0 0 2 16 2 0 0 0 0 3 19 2 0 0 0 0 4 22 1 0 0 0 0 4 55 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 7 21 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 15 20 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 17 22 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 23 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 56 1 0 0 0 0 M END $$$$ DR0173 AN-16649 -OEChem-05042004322D 60 62 0 0 0 0 0 0 0999 V2000 8.9834 4.5645 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.9834 -4.5645 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.6660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9176 2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9176 -2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1232 4.0545 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.1232 -4.0545 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.4144 2.0346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4144 -2.0346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2631 3.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2631 -3.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 -2.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6133 4.9147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6332 3.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6133 -4.9147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6332 -3.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0443 4.1246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6538 3.4298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6538 -3.4298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0443 -4.1246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4934 1.9645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8839 2.6593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8839 -2.6593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4934 -1.9645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8740 2.3384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8740 -2.3384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1466 5.2309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2971 5.4480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0800 4.5985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0999 2.8781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9494 2.6610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1665 3.5105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0800 -4.5985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2971 -5.4480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1466 -5.2309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1665 -3.5105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9494 -2.6610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0999 -2.8781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3843 2.3508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3843 -2.3508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 19 2 0 0 0 0 4 20 2 0 0 0 0 5 29 1 0 0 0 0 5 59 1 0 0 0 0 6 30 1 0 0 0 0 6 60 1 0 0 0 0 7 15 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 16 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 9 41 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 19 1 0 0 0 0 12 14 2 0 0 0 0 12 20 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 21 29 2 0 0 0 0 22 30 2 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 M CHG 4 1 -1 2 -1 7 1 8 1 M END $$$$ DR0174 Barbital -OEChem-05042004012D 25 25 0 0 0 0 0 0 0999 V2000 2.0000 0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 1.1015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 1.8985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8147 1.7120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1244 2.1106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 2.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6120 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 13 2 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 4 24 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 M END $$$$ DR0175 Barnidipine -OEChem-05042004112D 65 68 0 1 0 0 0 0 0999 V2000 7.6133 -1.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4793 0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8095 -1.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9434 0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9434 3.3100 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 12.8095 1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 -0.3536 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 10.2114 -2.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9434 2.3100 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.7473 -0.6900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6428 0.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8338 -1.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6646 0.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 -0.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2114 -0.6900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3454 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4793 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 0.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0774 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3454 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2114 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0774 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 1.2644 0.0000 C 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0 0 0 0 0 3.8076 -3.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -1.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2415 2.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -2.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4996 3.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5480 2.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7851 0.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5951 1.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5079 0.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.7484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -1.8225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.7748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -1.5171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.0718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.0718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2046 -0.9555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.7168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -2.3292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.0968 0.0000 H 0 0 0 0 0 0 0 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0 0 0 0 12.9427 1.8575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1498 1.7755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2548 0.3698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0739 0.6826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7611 1.5017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 6 0 0 0 13 2 1 6 0 0 0 2 30 1 0 0 0 0 17 3 1 1 0 0 0 3 59 1 0 0 0 0 4 23 2 0 0 0 0 5 28 1 0 0 0 0 5 34 1 0 0 0 0 6 30 2 0 0 0 0 7 31 2 0 0 0 0 8 34 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 1 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 6 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 38 1 1 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 24 1 1 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 22 1 0 0 0 0 18 25 1 1 0 0 0 18 26 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 27 2 0 0 0 0 23 28 1 0 0 0 0 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0 0 0 0 0 0 5.2622 4.6893 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6282 5.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9942 3.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3961 4.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6282 5.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2622 5.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9942 2.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8602 4.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5301 4.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8602 2.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3961 3.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1282 6.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3961 6.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7263 3.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0842 2.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6641 4.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7263 2.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6641 3.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6282 6.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1282 5.9213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8763 1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1282 7.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3961 7.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0762 1.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2622 7.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9783 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7702 4.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7702 2.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8641 4.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8641 3.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2622 1.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3071 11.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4411 11.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1731 11.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5751 11.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7991 4.9993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7359 5.6659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0456 5.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5205 4.4447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2108 4.8432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9382 2.7863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8602 4.8093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5301 5.3093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6651 5.8793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8592 5.8793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2632 3.9993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5509 2.4986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2632 2.3793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1651 7.0973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3182 7.3243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0913 6.4773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1282 5.3013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7482 5.9213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1282 6.5413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4168 0.8440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6651 7.4993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8592 7.4993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5381 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2622 8.3093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9807 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7773 5.3439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7773 2.0346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3284 2.8564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6422 1.6893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2622 1.0693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8822 1.6893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3071 10.7066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4411 12.4466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5761 11.6366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1721 11.5166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 10 2 1 6 0 0 0 2 51 1 0 0 0 0 3 21 1 0 0 0 0 3 41 1 0 0 0 0 4 44 1 0 0 0 0 4 79 1 0 0 0 0 5 45 1 0 0 0 0 5 80 1 0 0 0 0 6 44 2 0 0 0 0 7 45 2 0 0 0 0 8 15 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 21 1 0 0 0 0 9 28 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 1 0 0 0 11 46 1 0 0 0 0 12 15 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 14 21 2 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 20 1 0 0 0 0 17 25 2 0 0 0 0 18 24 1 0 0 0 0 18 52 1 0 0 0 0 19 26 2 0 0 0 0 19 53 1 0 0 0 0 20 27 1 0 0 0 0 20 31 2 0 0 0 0 22 32 1 0 0 0 0 22 54 1 0 0 0 0 23 33 2 0 0 0 0 23 55 1 0 0 0 0 24 27 2 0 0 0 0 24 56 1 0 0 0 0 25 34 1 0 0 0 0 25 57 1 0 0 0 0 26 28 1 0 0 0 0 26 37 1 0 0 0 0 27 58 1 0 0 0 0 28 38 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 36 1 0 0 0 0 31 65 1 0 0 0 0 32 35 2 0 0 0 0 32 66 1 0 0 0 0 33 35 1 0 0 0 0 33 67 1 0 0 0 0 34 36 2 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 37 39 2 0 0 0 0 37 71 1 0 0 0 0 38 40 2 0 0 0 0 38 72 1 0 0 0 0 39 40 1 0 0 0 0 40 73 1 0 0 0 0 41 74 1 0 0 0 0 41 75 1 0 0 0 0 41 76 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 42 77 1 0 0 0 0 43 45 1 0 0 0 0 43 78 1 0 0 0 0 M END $$$$ DR0183 Befunolol -OEChem-05042004012D 42 43 0 1 0 0 0 0 0999 V2000 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2764 1.9453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3600 1.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2764 3.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8600 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3600 3.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4690 4.1440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8969 3.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6700 4.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8230 3.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 6 1 0 0 0 0 2 35 1 0 0 0 0 3 13 1 0 0 0 0 3 18 1 0 0 0 0 4 20 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 16 18 2 0 0 0 0 16 37 1 0 0 0 0 17 19 2 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 M END $$$$ DR0184 Belinostat -OEChem-05042004272D 36 37 0 0 0 0 0 0 0999 V2000 5.4641 1.8100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 4 22 2 0 0 0 0 5 7 1 0 0 0 0 5 36 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 0 0 0 0 7 22 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 10 2 0 0 0 0 9 23 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 11 25 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 18 1 0 0 0 0 15 28 1 0 0 0 0 16 19 2 0 0 0 0 16 29 1 0 0 0 0 17 21 2 0 0 0 0 17 30 1 0 0 0 0 18 20 2 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 M END $$$$ DR0186 Benazepril -OEChem-05042004182D 59 61 0 1 0 0 0 0 0999 V2000 6.3104 -2.1933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.2216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.5105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6208 -4.2640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4427 -2.9943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.5105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9088 -1.6340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -0.5105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9339 0.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9088 0.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.3556 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9339 -1.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6906 -0.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6906 -1.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 1.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 2.0876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1313 -2.6089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5846 0.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5846 -1.5451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4907 0.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4907 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3983 -3.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 3.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 2.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 4.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 3.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 4.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1701 0.0145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9339 1.0105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3294 0.5285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3936 0.9996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6398 1.1716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6900 -0.1814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1900 -1.0474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 0.8231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 1.6201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5250 2.4861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5250 1.6891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4677 -3.1297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7026 -2.3681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5774 1.1442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5774 -2.1651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0264 0.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0264 -1.3434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3800 3.8197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 2.4167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 1.0095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 0.6110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1900 5.2226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6200 3.8197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 5.2226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.3976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.6246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.7776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1663 -4.6857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 18 1 0 0 0 0 2 27 1 0 0 0 0 3 18 2 0 0 0 0 4 24 1 0 0 0 0 4 59 1 0 0 0 0 5 24 2 0 0 0 0 8 6 1 1 0 0 0 11 6 1 6 0 0 0 6 38 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 11 37 1 0 0 0 0 13 14 1 0 0 0 0 13 19 2 0 0 0 0 14 20 2 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 21 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 24 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 20 23 1 0 0 0 0 20 46 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 23 2 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 25 28 1 0 0 0 0 25 49 1 0 0 0 0 26 29 2 0 0 0 0 26 50 1 0 0 0 0 27 31 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 30 2 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 M END $$$$ DR0187 Bencyclane -OEChem-05042004012D 52 53 0 0 0 0 0 0 0999 V2000 5.0916 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0430 2.8622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1906 -0.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 -1.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 0.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 -1.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 0.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0916 -0.8678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1663 -1.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1663 0.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0673 1.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3401 -2.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0673 -2.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1420 2.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4148 -3.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1420 -3.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3158 -3.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1177 3.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8692 2.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 -1.9548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3612 -1.4728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3612 0.6050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 1.0871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 -1.9439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 -2.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 1.2482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 1.0762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7085 -0.9295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2595 -0.2709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 -0.7959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 -1.4925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 0.6247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 -0.0718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9984 1.5940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5494 0.9355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2352 0.8343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6842 1.4928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7815 -2.1593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5796 -1.9496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9741 3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5251 2.3666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9026 -3.7748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7006 -3.5651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3621 -4.4776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7360 3.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1641 4.4776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4995 3.9057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5200 1.7866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3815 1.9496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2185 2.8111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 12 1 0 0 0 0 2 16 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 16 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 15 18 2 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 2 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 M END $$$$ DR0188 Bendamustine -OEChem-05042004252D 44 45 0 0 0 0 0 0 0999 V2000 2.0000 0.3724 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6276 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.7260 -0.8597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2260 -1.7257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 1.6771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 0.0676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7260 0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2260 0.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4530 2.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2260 0.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7260 -0.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3086 1.0844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6183 1.4830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6434 -0.2057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3336 -0.6042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.4924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.6824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.8473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.8473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.7102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.0200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0424 2.4350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6456 3.2170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8637 2.8202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8086 0.2184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1183 0.6169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.6026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.6026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.0450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.7353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0360 -1.3966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 3 44 1 0 0 0 0 4 23 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 19 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 10 2 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 26 1 0 0 0 0 14 20 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 16 2 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 21 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 22 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 23 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 M END $$$$ DR0190 Benidipine -OEChem-05042004252D 68 71 0 1 0 0 0 0 0999 V2000 8.0622 -1.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -1.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 3.3100 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 13.2583 1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6900 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 10.6603 -2.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.3100 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 -0.6900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.6900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7942 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.2023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.8926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -1.6650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -1.6650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.8926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.2023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -1.6650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.6650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -2.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -3.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 -3.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 -2.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4344 -1.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8144 -0.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 1 0 0 0 1 18 1 0 0 0 0 2 18 2 0 0 0 0 3 29 1 0 0 0 0 3 37 1 0 0 0 0 4 29 2 0 0 0 0 5 9 1 0 0 0 0 6 9 2 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 21 1 0 0 0 0 8 23 1 0 0 0 0 8 50 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 19 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 22 1 6 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 23 2 0 0 0 0 20 29 1 0 0 0 0 21 26 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 24 51 1 0 0 0 0 25 32 2 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 33 1 0 0 0 0 27 56 1 0 0 0 0 28 34 2 0 0 0 0 28 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 35 2 0 0 0 0 31 61 1 0 0 0 0 32 35 1 0 0 0 0 32 62 1 0 0 0 0 33 36 2 0 0 0 0 34 36 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 M CHG 2 5 -1 9 1 M END $$$$ DR0192 Benzatropine -OEChem-05042003542D 48 51 0 1 0 0 0 0 0999 V2000 4.9927 -0.1039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5047 2.4931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9825 0.5446 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2413 1.5105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3814 0.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6402 1.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7615 -0.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2081 1.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9324 0.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0047 3.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8191 -1.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8794 -1.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5851 -1.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 -0.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4115 -2.7163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7057 -2.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5248 -1.3895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1736 -1.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1775 -3.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7660 -2.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2909 -2.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1172 -3.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7625 -0.2765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4613 2.3315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1865 -0.5528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9754 -0.1420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2342 0.8239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8352 1.5902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3556 -0.7898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1781 -0.7802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2030 1.8193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5937 1.2831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8569 -0.3773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5416 3.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6947 3.8961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4678 3.0491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4017 -0.8767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2210 -0.1774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8289 -2.9284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1807 -2.8141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6325 -0.7789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6987 -0.7315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0699 -3.9697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6584 -3.3682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8735 -1.8202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 -2.3268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5922 -3.4156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 24 1 1 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 25 1 6 0 0 0 5 6 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 15 19 1 0 0 0 0 15 40 1 0 0 0 0 16 20 2 0 0 0 0 16 41 1 0 0 0 0 17 21 2 0 0 0 0 17 42 1 0 0 0 0 18 22 2 0 0 0 0 18 43 1 0 0 0 0 19 23 2 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 M END $$$$ DR0193 Benzbromarone -OEChem-05042004012D 34 36 0 0 0 0 0 0 0999 V2000 8.2816 -0.8553 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 2.5344 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.3391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 0.9652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9030 1.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -1.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -2.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 -0.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6138 -0.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 1.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9244 0.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 -1.3223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 -0.9238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2249 -2.7104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0719 -2.9373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2988 -2.0904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.7244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8640 1.8391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4427 -0.9065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0956 1.6351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 11 2 0 0 0 0 5 22 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 10 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 12 25 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 17 2 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 21 1 0 0 0 0 18 32 1 0 0 0 0 19 20 2 0 0 0 0 19 33 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 M END $$$$ DR0195 Benzethonium -OEChem-05042004012D 72 73 0 0 0 0 0 0 0999 V2000 5.4641 -1.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.9330 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 4.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 4.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 4.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 6.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 5.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -6.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 6.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 5.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 3.9470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8162 4.5670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 5.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 5.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5762 4.5670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 3.9470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 6.0300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 6.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 7.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0991 7.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2522 7.4700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0252 6.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0252 4.8910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8722 4.6640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0991 5.5110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -2.3504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -3.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -5.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -4.8254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -3.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 -3.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -4.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -4.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 -3.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -3.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -3.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.3253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.8254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 0.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 -0.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 26 1 0 0 0 0 2 23 1 0 0 0 0 2 27 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 15 2 0 0 0 0 7 16 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 19 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 20 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 21 1 0 0 0 0 15 52 1 0 0 0 0 16 22 2 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 23 2 0 0 0 0 21 62 1 0 0 0 0 22 23 1 0 0 0 0 22 63 1 0 0 0 0 24 28 1 0 0 0 0 24 64 1 0 0 0 0 25 29 2 0 0 0 0 25 65 1 0 0 0 0 26 27 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 30 2 0 0 0 0 28 70 1 0 0 0 0 29 30 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 M CHG 1 3 1 M END $$$$ DR0197 Benzodiazepine -OEChem-05042003552D 19 20 0 0 0 0 0 0 0999 V2000 3.4088 -0.8213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4339 -0.5987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1906 0.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1906 -0.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0846 1.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0846 -0.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4088 1.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9906 0.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9906 -0.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4339 1.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0774 1.9568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0774 -1.3524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5468 2.0302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5264 1.1351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5264 -0.5307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5468 -1.4257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0473 1.6879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.3022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 17 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 M END $$$$ DR0198 Benzphetamine -OEChem-05042004172D 39 40 0 1 0 0 0 0 0999 V2000 3.7320 -0.5000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 19 1 0 0 0 0 3 6 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 8 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 10 14 2 0 0 0 0 10 31 1 0 0 0 0 11 15 1 0 0 0 0 11 32 1 0 0 0 0 12 16 2 0 0 0 0 12 33 1 0 0 0 0 13 17 2 0 0 0 0 13 34 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 15 18 2 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 M END $$$$ DR0199 CAM-2028 -OEChem-05042003542D 46 48 0 0 0 0 0 0 0999 V2000 4.9889 0.9078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.6521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.8474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 3.2213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 2.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -2.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 1.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -2.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5458 3.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 3.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 -3.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 -2.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 -3.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6138 -2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9244 -3.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2575 2.6842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6643 2.1519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 -3.2223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2772 1.6511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8704 2.1834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 0.4944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5812 1.0267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6736 2.8209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1524 3.5554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4179 4.0342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3609 4.3797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4854 4.4271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4380 3.5516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8640 -4.2209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4427 -1.4753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4492 -4.5549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0279 -1.8093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5311 -3.3492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 9 2 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 13 2 0 0 0 0 6 9 1 0 0 0 0 6 14 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 20 22 2 0 0 0 0 20 43 1 0 0 0 0 21 23 2 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 M END $$$$ DR0200 Benzyl alcohol -OEChem-05042004012D 16 16 0 0 0 0 0 0 0999 V2000 3.7320 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 M END $$$$ DR0202 Bepridil hydrochloride -OEChem-05042004142D 63 64 0 1 0 0 0 0 0999 V2000 9.1360 4.1200 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 3.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 5.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 4.6200 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.0010 4.6200 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7806 4.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9716 6.1145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4497 5.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9497 6.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4706 4.1763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2822 4.3488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9068 6.7311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3516 6.1145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8646 4.9957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9513 5.8208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5161 6.5746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7582 6.9121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5335 5.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 5.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3905 3.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7890 3.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 5.2277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 4.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2565 2.2277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6550 1.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2700 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1131 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3531 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9091 1.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1360 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2891 2.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 7.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 8.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1360 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 63 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 16 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 15 46 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 17 47 1 0 0 0 0 18 24 2 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 26 1 0 0 0 0 21 55 1 0 0 0 0 22 27 2 0 0 0 0 22 56 1 0 0 0 0 23 25 2 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 26 28 2 0 0 0 0 26 60 1 0 0 0 0 27 28 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 M END $$$$ DR0203 Beraprost -OEChem-05042004262D 59 61 0 1 0 0 0 0 0999 V2000 5.3464 1.9418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7380 -1.3498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3969 -2.9718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3005 7.0705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.9264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8464 0.4030 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6555 0.9907 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1561 -0.5417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1502 -0.5408 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4582 0.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0374 0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3464 1.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5697 -1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0220 0.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6615 2.7265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9780 -2.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3191 1.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6410 2.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9815 3.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3916 -3.0746 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8000 -3.9874 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3210 4.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6410 5.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2136 -4.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7947 -4.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9805 6.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6219 -5.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0302 -6.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4385 -7.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1594 -0.0976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3438 1.4895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5435 -0.4460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8689 -1.0934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0242 0.1514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7693 0.9407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9530 -1.2880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8373 0.1667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3546 -1.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5947 -2.3283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7131 1.3959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2279 2.9802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5255 3.3766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3688 4.1581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1385 -2.5086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1635 -3.4852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 4.7222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9336 3.9407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7821 -4.3522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7002 -5.1450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1850 5.0748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0283 5.8563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7309 -4.7069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4114 -4.1540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8584 -3.4735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0334 -3.4740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8910 7.5360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8726 -7.7891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 -8.1019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0045 -7.2828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 9 2 1 1 0 0 0 2 38 1 0 0 0 0 20 3 1 6 0 0 0 3 55 1 0 0 0 0 4 26 1 0 0 0 0 4 56 1 0 0 0 0 5 26 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 30 1 6 0 0 0 7 10 1 0 0 0 0 7 31 1 6 0 0 0 8 9 1 0 0 0 0 8 13 1 6 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 13 16 2 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 17 18 2 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 22 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 26 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 27 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 27 28 3 0 0 0 0 28 29 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 M END $$$$ DR0204 Beta carotene -OEChem-05042004152D 96 97 0 0 0 0 0 0 0999 V2000 10.7942 7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6603 9.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -9.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6603 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5263 8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5263 7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2942 6.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -6.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6603 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3923 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6603 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5822 9.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1836 8.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 -8.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 -9.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0588 9.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2617 9.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -9.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -9.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1369 8.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7383 9.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 -9.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 -8.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 8.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 7.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 7.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7573 7.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9842 6.3470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8312 6.5740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -7.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -8.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 -6.5740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -6.3470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -7.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1972 5.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -5.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0823 6.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9292 6.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7023 7.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 -7.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -6.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -6.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2573 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3503 3.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1972 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9703 4.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 -3.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5560 -4.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3913 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4651 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5252 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6182 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4651 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2382 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6592 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7932 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 5 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 6 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 9 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 6 10 1 0 0 0 0 6 47 1 0 0 0 0 6 48 1 0 0 0 0 7 11 2 0 0 0 0 7 17 1 0 0 0 0 8 12 2 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 10 12 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 14 58 1 0 0 0 0 15 59 1 0 0 0 0 15 60 1 0 0 0 0 15 61 1 0 0 0 0 16 62 1 0 0 0 0 16 63 1 0 0 0 0 16 64 1 0 0 0 0 17 21 2 0 0 0 0 17 65 1 0 0 0 0 18 22 2 0 0 0 0 18 66 1 0 0 0 0 19 67 1 0 0 0 0 19 68 1 0 0 0 0 19 69 1 0 0 0 0 20 70 1 0 0 0 0 20 71 1 0 0 0 0 20 72 1 0 0 0 0 21 23 1 0 0 0 0 21 73 1 0 0 0 0 22 24 1 0 0 0 0 22 74 1 0 0 0 0 23 25 1 0 0 0 0 23 27 2 0 0 0 0 24 26 1 0 0 0 0 24 28 2 0 0 0 0 25 75 1 0 0 0 0 25 76 1 0 0 0 0 25 77 1 0 0 0 0 26 78 1 0 0 0 0 26 79 1 0 0 0 0 26 80 1 0 0 0 0 27 29 1 0 0 0 0 27 81 1 0 0 0 0 28 30 1 0 0 0 0 28 82 1 0 0 0 0 29 31 2 0 0 0 0 29 83 1 0 0 0 0 30 32 2 0 0 0 0 30 84 1 0 0 0 0 31 33 1 0 0 0 0 31 85 1 0 0 0 0 32 34 1 0 0 0 0 32 86 1 0 0 0 0 33 35 1 0 0 0 0 33 37 2 0 0 0 0 34 36 1 0 0 0 0 34 38 2 0 0 0 0 35 87 1 0 0 0 0 35 88 1 0 0 0 0 35 89 1 0 0 0 0 36 90 1 0 0 0 0 36 91 1 0 0 0 0 36 92 1 0 0 0 0 37 39 1 0 0 0 0 37 93 1 0 0 0 0 38 40 1 0 0 0 0 38 94 1 0 0 0 0 39 40 2 0 0 0 0 39 95 1 0 0 0 0 40 96 1 0 0 0 0 M END $$$$ DR0206 Betaxolol -OEChem-05042004012D 51 52 0 1 0 0 0 0 0999 V2000 3.3660 -3.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 1.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 3.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 4.6830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -5.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -4.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.1830 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9641 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 5.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 6.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 4.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0989 -5.1565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 -5.9710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8923 -6.7936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1077 -6.7936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 -5.9710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2880 -3.7344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8894 -4.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1540 -2.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7554 -2.9247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4441 -2.8996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8426 -2.2093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1762 3.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5747 3.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2932 5.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 4.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3101 1.6004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7087 2.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 -1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4501 6.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 6.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2101 6.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3862 4.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2331 4.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0062 5.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 15 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 51 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 37 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 21 1 0 0 0 0 16 41 1 0 0 0 0 17 22 2 0 0 0 0 17 42 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 M END $$$$ DR0207 Bevantolol -OEChem-05042004012D 52 53 0 1 0 0 0 0 0999 V2000 8.9282 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 7 1 0 0 0 0 2 38 1 0 0 0 0 3 14 1 0 0 0 0 3 24 1 0 0 0 0 4 16 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 13 15 2 0 0 0 0 13 37 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 M END $$$$ DR0208 Bexarotene -OEChem-05042004292D 54 56 0 0 0 0 0 0 0999 V2000 7.2448 -3.3867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5128 -3.3801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 0.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 4.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 4.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 3.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.6199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 1.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 3.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 0.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2564 -0.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5244 -0.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2525 -1.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5205 -1.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3846 -1.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3807 -2.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.7484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 1.0581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 3.2233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 2.5330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 0.5847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -0.2622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -0.0353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -0.0353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -0.2622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 0.5847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 4.3167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 4.5437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 3.6967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 3.6967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 4.5437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 4.3167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 0.4861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 3.7953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7082 2.6291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9319 3.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.7006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.3012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2665 2.2332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7945 -0.0788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9886 -0.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7883 -1.6988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9824 -1.6880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2424 -4.0067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 54 1 0 0 0 0 2 26 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 15 2 0 0 0 0 13 43 1 0 0 0 0 14 16 2 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 23 1 0 0 0 0 21 50 1 0 0 0 0 22 24 2 0 0 0 0 22 51 1 0 0 0 0 23 25 2 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 M END $$$$ DR0209 Bezafibrate -OEChem-05042004082D 45 46 0 0 0 0 0 0 0999 V2000 2.8660 -6.1550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 5.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 3.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 5.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 5.7480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 4.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 3.1690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 2.9420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 3.7890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 6.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 3 18 1 0 0 0 0 3 43 1 0 0 0 0 4 18 2 0 0 0 0 5 19 2 0 0 0 0 6 10 1 0 0 0 0 6 19 1 0 0 0 0 6 40 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 17 2 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 24 2 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 M END $$$$ DR0210 Bicalutamide -OEChem-05042004012D 43 44 0 1 0 0 0 0 0999 V2000 8.9282 -2.0485 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.0485 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.4515 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.4515 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.4515 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -2.9145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 -2.9145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -1.1825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0485 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.0622 -2.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -1.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -3.0235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -3.0235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2331 -1.4925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0062 -0.6456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1592 -0.8725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.2385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0062 -3.4515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -0.2385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.6685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.2615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.5715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -1.8585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.3585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 25 1 0 0 0 0 3 28 1 0 0 0 0 4 28 1 0 0 0 0 5 28 1 0 0 0 0 6 12 1 0 0 0 0 6 36 1 0 0 0 0 9 15 2 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 10 35 1 0 0 0 0 11 29 3 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 23 1 0 0 0 0 18 21 1 0 0 0 0 18 37 1 0 0 0 0 19 22 2 0 0 0 0 19 38 1 0 0 0 0 20 24 1 0 0 0 0 20 39 1 0 0 0 0 21 25 2 0 0 0 0 21 40 1 0 0 0 0 22 25 1 0 0 0 0 22 41 1 0 0 0 0 23 27 2 0 0 0 0 23 42 1 0 0 0 0 24 26 2 0 0 0 0 24 28 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 27 43 1 0 0 0 0 M END $$$$ DR0211 DOV-220075 -OEChem-05042004142D 28 30 0 1 0 0 0 0 0999 V2000 2.6200 -1.8455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1588 -1.3455 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1588 -2.3455 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0254 -1.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2078 -1.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2078 -2.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1588 -0.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2928 0.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0249 0.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2928 1.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0249 1.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1588 1.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1588 2.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4110 -2.9119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4239 -2.3205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4239 -1.3705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4600 -0.4701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6708 -0.7265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6708 -2.9645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4600 -3.2209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7559 -0.1555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5618 -0.1555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7559 1.4645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5618 1.4645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7788 2.6545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1588 3.2745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5388 2.6545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 9 11 2 0 0 0 0 9 23 1 0 0 0 0 10 12 2 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 M END $$$$ DR0212 GS-9883 -OEChem-05042004302D 50 54 0 1 0 0 0 0 0999 V2000 3.5066 -3.0139 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4547 -0.1495 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1054 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.3012 2.1475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6334 -0.9626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6418 -2.5098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7689 -3.4412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9613 -3.2689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8546 0.6270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0018 -0.2944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2080 -1.7092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0756 1.4927 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3345 2.4586 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5978 3.4412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4746 0.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7334 1.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0256 1.1862 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0824 0.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7980 -0.4131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8653 -0.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0194 -0.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8063 -1.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9353 -1.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8348 -2.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0349 -2.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3075 -2.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4806 -1.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5802 -2.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7533 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7274 -0.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8269 -0.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8556 0.6717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5545 3.2797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9156 3.9736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9847 3.5332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2796 0.3953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0685 0.8061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3274 1.7720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9283 2.5384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3209 1.6615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9192 1.3422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4652 0.6856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5094 -0.4023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6057 -3.1288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2536 -1.0909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8751 -2.5884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6700 -2.6471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1950 -1.7239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7730 0.5963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 3 32 1 0 0 0 0 4 13 1 0 0 0 0 4 17 1 0 0 0 0 5 19 2 0 0 0 0 6 22 1 0 0 0 0 6 45 1 0 0 0 0 7 24 2 0 0 0 0 8 25 2 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 10 18 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 46 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 1 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 6 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 6 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 21 44 1 0 0 0 0 22 24 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 2 0 0 0 0 30 32 2 0 0 0 0 30 49 1 0 0 0 0 31 32 1 0 0 0 0 31 50 1 0 0 0 0 M END $$$$ DR0213 Bimatoprost -OEChem-05042004172D 67 68 0 1 0 0 0 0 0999 V2000 8.0413 2.6982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8255 4.1299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6251 -3.8093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3193 -3.4492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3776 2.0596 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 2.4663 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0468 2.8027 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5686 3.4608 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5468 3.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 1.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5366 0.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.4663 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7445 -0.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0014 -0.8749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2093 -1.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1604 -2.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3683 -3.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5272 -4.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4783 -4.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8958 1.6694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4966 1.8471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3844 3.3227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7291 4.0597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1132 3.9209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3552 4.2584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9659 1.0598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4993 0.4674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.2763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4057 3.1998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9544 4.7364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9974 1.1872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3342 -0.3974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.1163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.4261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6728 -0.3491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4265 -1.1072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.4511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.1414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5897 -1.8747 0.0000 H 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 3.4030 -2.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8133 -0.6497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8133 0.9597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3969 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1240 -1.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 3.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0169 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5346 -1.7929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3166 -2.1896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7133 -1.4076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 2.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 3.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 -3.9276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 -3.2373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 -3.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -3.9527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 16 1 0 0 0 0 3 21 1 0 0 0 0 4 10 1 0 0 0 0 4 26 1 0 0 0 0 5 19 2 0 0 0 0 6 27 1 0 0 0 0 6 42 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 17 2 0 0 0 0 10 19 1 0 0 0 0 10 35 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 28 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 34 1 0 0 0 0 23 25 2 0 0 0 0 23 36 1 0 0 0 0 24 25 1 0 0 0 0 24 37 1 0 0 0 0 26 27 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 27 40 1 0 0 0 0 27 41 1 0 0 0 0 M END $$$$ DR0216 Bisoprolol -OEChem-05042004012D 54 54 0 1 0 0 0 0 0999 V2000 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 7.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 4.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 5.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.1200 0.0000 H 0 0 0 0 0 0 0 0 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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7260 -2.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.6720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 1.6720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.2340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.1601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 1.7530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 2.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 0.6410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -0.2059 0.0000 H 0 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0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 16 44 1 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 18 46 1 0 0 0 0 19 21 2 0 0 0 0 19 47 1 0 0 0 0 20 23 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 25 27 2 0 0 0 0 25 53 1 0 0 0 0 26 28 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 M END $$$$ DR0221 Bortezomib -OEChem-05042004082D 53 54 0 1 0 0 0 0 0999 V2000 4.5981 -0.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 -0.5600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4400 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.4651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.4651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -2.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.4031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 28 1 0 0 0 0 2 46 1 0 0 0 0 3 28 1 0 0 0 0 3 47 1 0 0 0 0 4 20 2 0 0 0 0 11 5 1 1 0 0 0 5 13 1 0 0 0 0 5 34 1 0 0 0 0 12 6 1 1 0 0 0 6 20 1 0 0 0 0 6 43 1 0 0 0 0 7 24 2 0 0 0 0 7 26 1 0 0 0 0 8 25 2 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 31 1 0 0 0 0 11 28 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 19 22 2 0 0 0 0 19 45 1 0 0 0 0 20 24 1 0 0 0 0 21 23 2 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 25 51 1 0 0 0 0 26 27 2 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 M END $$$$ DR0222 Bosentan -OEChem-05042003512D 68 71 0 0 0 0 0 0 0999 V2000 7.1962 1.7220 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 2.5880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 0.8560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.2780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 4.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 4.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1603 2.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 3.6850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 4.5320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 4.7589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6972 4.8980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8503 5.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6233 4.2780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6233 2.5460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4703 2.3190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6972 3.1660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.9120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.3420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 3.5320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.5320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.6704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -2.6954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -3.3857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.8980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.4680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.0880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.2589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.1850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.5880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 8 1 0 0 0 0 1 20 1 0 0 0 0 4 24 1 0 0 0 0 4 27 1 0 0 0 0 5 25 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 6 39 1 0 0 0 0 7 33 1 0 0 0 0 7 68 1 0 0 0 0 8 23 1 0 0 0 0 8 53 1 0 0 0 0 9 23 1 0 0 0 0 9 26 2 0 0 0 0 10 25 2 0 0 0 0 10 26 1 0 0 0 0 11 28 2 0 0 0 0 11 36 1 0 0 0 0 12 28 1 0 0 0 0 12 37 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 21 1 0 0 0 0 18 49 1 0 0 0 0 19 22 2 0 0 0 0 19 50 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 26 28 1 0 0 0 0 27 30 1 0 0 0 0 27 31 2 0 0 0 0 29 33 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 32 2 0 0 0 0 31 34 1 0 0 0 0 31 56 1 0 0 0 0 32 35 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 36 38 2 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 39 67 1 0 0 0 0 M END $$$$ DR0224 Bosutinib -OEChem-05042004182D 65 68 0 0 0 0 0 0 0999 V2000 9.8429 4.7704 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13.3070 4.7704 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3128 -0.2537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3128 1.7946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3070 2.7704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5923 -3.2604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -4.2671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8429 2.7704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8429 -0.2296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4410 2.2704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7243 -2.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 -4.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 -3.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4564 -2.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4525 -1.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3166 -1.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1768 0.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1768 1.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9768 1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 -0.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9768 0.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 1.8051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8429 1.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7089 1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7089 0.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7089 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5749 2.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3166 2.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7089 4.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4410 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5749 1.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5749 4.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4410 4.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3070 1.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1210 -2.2873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3240 -2.2903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8104 -4.8422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2063 -4.1504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6459 -2.6853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 -3.3771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3353 -5.2402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1324 -5.2371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6707 -3.3388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0665 -2.6470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2382 -1.1753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8424 -1.8671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 -4.2347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -5.0825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3121 -5.3061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5309 -1.8355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9268 -1.1437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 -0.8842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 2.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3059 3.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2458 -0.0396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5749 2.1504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9366 2.7922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3190 3.4145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6966 2.7969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5749 5.3904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6870 1.7704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3070 1.1504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9270 1.7704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 35 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 30 1 0 0 0 0 5 32 1 0 0 0 0 5 36 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 8 25 1 0 0 0 0 8 28 1 0 0 0 0 8 56 1 0 0 0 0 9 23 1 0 0 0 0 9 27 2 0 0 0 0 10 33 3 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 18 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 24 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 22 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 33 1 0 0 0 0 27 57 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 34 2 0 0 0 0 32 35 2 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 M END $$$$ DR0226 Brexanolone -OEChem-05042004302D 57 60 0 1 0 0 0 0 0999 V2000 2.5357 -2.5030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5179 2.5489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 -0.4507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0628 -0.9507 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9288 -0.4507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 0.5493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2868 -0.9575 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2787 -1.9991 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 0.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 1.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 0.8540 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 -0.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -0.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 0.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -2.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 0.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -0.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -2.0064 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1857 1.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1642 2.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 -0.0257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 -1.2959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 -2.8491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 1.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 0.4416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 1.5243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 1.5243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -2.5726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -1.8767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4875 0.9502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -1.3223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -1.0647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 -2.9959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -2.9928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 0.0732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 0.0886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.3654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 0.4640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -3.0248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -3.0218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 1.5493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 2.1693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 1.5493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 0.0377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 0.6624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 0.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -0.3361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -1.0228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 -2.6264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2921 1.4041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7709 2.1386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0364 2.6174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21 1 1 6 0 0 0 1 57 1 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 24 1 6 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 25 1 1 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 26 1 6 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 18 1 1 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 1 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 8 27 1 6 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 22 1 1 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 20 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 21 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 M END $$$$ DR0227 Brexpiprazole -OEChem-05042003542D 58 62 0 0 0 0 0 0 0999 V2000 2.0000 -0.1404 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.4023 -1.4370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6645 -1.4129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0703 -0.9537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3344 0.0396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9325 -1.4129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2062 -1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0665 0.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3383 -0.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1985 0.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9383 -1.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8024 -0.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4665 0.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6703 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6024 0.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4626 1.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5344 -0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7344 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3969 -0.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5947 2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7306 1.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4086 -1.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2664 -0.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1725 -1.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0664 -0.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2664 0.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0664 0.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1725 0.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9325 0.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7985 -0.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7985 0.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8095 -1.9336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6066 -1.9305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6774 -0.0590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2763 0.6297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7273 -0.8551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1285 -1.5438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5952 1.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7982 1.0163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5416 -1.9269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3386 -1.9238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1990 -0.4706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4020 -0.4736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2736 -1.9202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0707 -1.9171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9984 1.8483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9311 -0.4639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1340 -0.4670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8128 -1.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5923 2.6529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1925 1.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1007 -1.5847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1797 -2.0675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7307 0.4200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1797 1.2417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9325 -2.0329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9325 1.2071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3354 0.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 22 1 0 0 0 0 2 17 1 0 0 0 0 2 23 1 0 0 0 0 3 30 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 25 1 0 0 0 0 6 30 1 0 0 0 0 6 56 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 21 2 0 0 0 0 19 22 2 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 55 1 0 0 0 0 29 31 2 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 31 58 1 0 0 0 0 M END $$$$ DR0228 Brigatinib -OEChem-05042004262D 79 83 0 0 0 0 0 0 0999 V2000 8.0622 6.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7942 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4142 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 4 2 0 0 0 0 2 30 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 25 1 0 0 0 0 3 29 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 21 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 22 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 64 1 0 0 0 0 9 28 1 0 0 0 0 9 32 2 0 0 0 0 10 28 2 0 0 0 0 10 37 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 68 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 16 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 19 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 20 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 25 1 0 0 0 0 23 61 1 0 0 0 0 24 26 2 0 0 0 0 24 62 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 63 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 31 1 0 0 0 0 30 35 2 0 0 0 0 31 38 2 0 0 0 0 32 36 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 35 39 1 0 0 0 0 35 75 1 0 0 0 0 36 37 2 0 0 0 0 37 77 1 0 0 0 0 38 40 1 0 0 0 0 38 76 1 0 0 0 0 39 40 2 0 0 0 0 39 78 1 0 0 0 0 40 79 1 0 0 0 0 M END $$$$ DR0229 Brinzolamide -OEChem-05042004262D 44 45 0 1 0 0 0 0 0999 V2000 7.1962 -1.8170 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 -1.6217 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.5920 -0.8170 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -2.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -2.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5920 0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5920 -1.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.3170 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.1962 1.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5920 -0.8170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.1830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 -0.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 0.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 -0.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -2.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -2.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2010 0.5771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.8420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -0.8420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 1.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 2.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 2.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9020 -0.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9020 -1.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 19 1 0 0 0 0 3 7 2 0 0 0 0 3 8 2 0 0 0 0 3 11 1 0 0 0 0 3 19 1 0 0 0 0 6 21 1 0 0 0 0 6 23 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 12 10 1 6 0 0 0 10 20 1 0 0 0 0 10 29 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 19 2 0 0 0 0 17 30 1 0 0 0 0 18 21 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 20 22 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 M END $$$$ DR0230 Brivaracetam -OEChem-05042004312D 35 35 0 1 0 0 0 0 0999 V2000 5.4921 -0.3514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 0.9086 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9230 -0.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 0.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6443 1.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6302 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5411 -0.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0510 2.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4632 3.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5135 1.4611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3566 0.2098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 -0.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8385 1.0375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1672 1.5252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1303 2.0644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2136 1.2717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5650 2.2845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4817 3.0772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.2379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.5476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9648 3.8046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0988 3.9418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9616 3.0758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -3.1302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -3.1302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.4402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.4402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 13 2 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 13 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 6 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 11 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 12 1 1 0 0 0 9 13 1 0 0 0 0 9 23 1 0 0 0 0 11 14 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 15 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 M END $$$$ DR0231 Bromazepam -OEChem-05042004012D 29 31 0 0 0 0 0 0 0999 V2000 7.0444 -0.1360 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5984 -2.2836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6235 -0.2592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0879 1.6184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 -0.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 -1.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5984 -0.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2742 -0.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1896 -1.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8209 0.9383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2742 -2.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6235 -2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1803 -0.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1803 -1.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7765 1.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9990 2.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3104 2.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2660 2.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7364 -2.8881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2670 0.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 -0.7736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 -1.5467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2670 -2.8148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7160 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2310 0.8113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5915 2.3907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8559 3.0151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4039 3.4926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 13 2 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 3 20 1 0 0 0 0 4 8 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 18 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 9 14 2 0 0 0 0 9 21 1 0 0 0 0 10 13 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 16 2 0 0 0 0 12 15 2 0 0 0 0 12 24 1 0 0 0 0 14 15 1 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 17 19 2 0 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 M END $$$$ DR0233 Bromocriptine mesylate -OEChem-05042004052D 92 97 0 1 0 0 0 0 0999 V2000 12.7776 1.9944 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.2152 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 8.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7996 9.2715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5485 11.6047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9118 7.6933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7811 5.2310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.7152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 7.0813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 5.3492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7895 9.0702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9690 10.8941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6413 6.7344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3132 5.2308 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 11.3012 1.0406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3843 10.0828 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7946 9.1708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3741 9.8814 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4385 10.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1380 7.5984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3795 11.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4355 11.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9639 10.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9974 8.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3690 9.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4717 6.8528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9537 10.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4928 7.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7844 5.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6452 5.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5131 5.2377 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2972 4.1893 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9486 10.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5435 11.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4152 5.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4311 3.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5211 4.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1632 3.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4311 2.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1632 2.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2972 2.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1850 5.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3132 1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7811 1.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5211 2.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4152 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5131 1.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 5.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2300 9.9972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6285 9.3160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8217 10.4521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3107 9.7821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9146 12.0077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1243 12.2596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3041 11.9888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8191 11.3159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2004 9.1841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9274 9.5111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2779 7.4417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1770 7.0464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4372 8.7686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2081 10.0266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6193 7.6639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8858 7.1835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3662 6.4500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1955 5.7090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9783 5.3139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3734 6.0967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9780 4.9246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0365 4.6086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8162 6.2314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0179 6.2345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8862 9.8745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5655 10.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0111 11.1082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1089 11.7583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2891 12.0694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9780 11.2496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9878 3.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7738 3.5816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3752 4.2719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4887 5.1802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7255 6.0245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8812 6.2612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9878 2.4986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5872 0.4905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4176 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9750 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 6.2522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.4052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 5.1783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 6.4052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 44 1 0 0 0 0 2 8 1 0 0 0 0 2 9 2 0 0 0 0 2 10 2 0 0 0 0 2 48 1 0 0 0 0 3 17 1 0 0 0 0 3 20 1 0 0 0 0 17 4 1 6 0 0 0 4 61 1 0 0 0 0 5 23 2 0 0 0 0 6 24 2 0 0 0 0 7 30 2 0 0 0 0 8 92 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 24 1 0 0 0 0 12 16 1 0 0 0 0 12 21 1 0 0 0 0 12 23 1 0 0 0 0 20 13 1 6 0 0 0 13 30 1 0 0 0 0 13 60 1 0 0 0 0 14 32 1 0 0 0 0 14 35 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 86 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 16 49 1 1 0 0 0 18 23 1 0 0 0 0 18 25 1 6 0 0 0 18 50 1 0 0 0 0 19 22 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 24 1 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 25 27 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 59 1 0 0 0 0 27 33 1 0 0 0 0 27 34 1 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 31 30 1 1 0 0 0 31 35 1 0 0 0 0 31 37 1 0 0 0 0 31 69 1 0 0 0 0 32 36 1 0 0 0 0 32 38 1 0 0 0 0 32 70 1 1 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 36 37 2 0 0 0 0 36 39 1 0 0 0 0 37 79 1 0 0 0 0 38 40 1 0 0 0 0 38 80 1 0 0 0 0 38 81 1 0 0 0 0 39 41 2 0 0 0 0 39 45 1 0 0 0 0 40 41 1 0 0 0 0 40 44 2 0 0 0 0 41 43 1 0 0 0 0 42 82 1 0 0 0 0 42 83 1 0 0 0 0 42 84 1 0 0 0 0 43 46 2 0 0 0 0 45 47 2 0 0 0 0 45 85 1 0 0 0 0 46 47 1 0 0 0 0 46 87 1 0 0 0 0 47 88 1 0 0 0 0 48 89 1 0 0 0 0 48 90 1 0 0 0 0 48 91 1 0 0 0 0 M END $$$$ DR0236 Bromperidol -OEChem-05042004022D 49 51 0 0 0 0 0 0 0999 V2000 6.5981 6.2320 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.2320 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 3.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 5.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 5.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.1603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.8506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.8506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.1603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.6853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.3756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.3756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.6853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.8147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.1494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.8397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 3.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4081 3.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.3147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.6244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7881 5.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2181 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 26 1 0 0 0 0 3 6 1 0 0 0 0 3 39 1 0 0 0 0 4 19 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 15 18 2 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 20 2 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 23 25 2 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 M END $$$$ DR0237 Brotizolam -OEChem-05042004022D 32 35 0 0 0 0 0 0 0999 V2000 2.0000 -1.2498 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.1053 2.2349 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7230 -1.6820 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4786 -1.6082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9786 0.5824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0647 -1.8947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5929 -2.7696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5777 -1.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3551 -0.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3796 -1.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9786 0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6021 -0.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6146 -2.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5447 1.4834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3648 -0.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9749 -1.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8930 -3.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1081 2.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5475 1.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6742 3.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1137 2.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6770 3.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1607 -0.4684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9887 0.2853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0459 0.4188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4638 -2.8379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4456 -3.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3223 -3.7327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1983 1.0458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0234 3.7228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4954 2.5054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4080 3.8439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 18 1 0 0 0 0 3 8 1 0 0 0 0 3 16 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 7 13 2 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 2 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 29 1 0 0 0 0 20 22 1 0 0 0 0 20 30 1 0 0 0 0 21 22 2 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 M END $$$$ DR0238 MJ-13105 -OEChem-05042004152D 52 54 0 1 0 0 0 0 0999 V2000 8.9030 -0.3892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5243 1.5118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9459 -0.8016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -3.7741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1491 1.1800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -1.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7612 -0.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1737 -1.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 0.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2351 0.3551 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2619 -2.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5458 1.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8349 2.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8134 2.6686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1671 3.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1241 3.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4778 4.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4563 4.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4813 1.9243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 -0.5944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 -1.1267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3600 -1.2631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3679 0.0985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6334 0.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1546 -0.1572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5670 -2.1142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3015 -2.5930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7803 -1.8585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2360 0.7685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6428 0.2362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0425 -0.2342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -2.9693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -4.3634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5252 1.9253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9320 1.3930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5096 -0.2614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.7793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5604 3.0788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7308 3.7470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0637 4.6186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6489 4.9527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 47 1 0 0 0 0 2 16 1 0 0 0 0 2 21 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 3 30 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 41 1 0 0 0 0 5 27 3 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 12 1 0 0 0 0 8 14 2 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 15 1 0 0 0 0 12 17 2 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 18 2 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 46 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 22 27 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 25 26 2 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 M END $$$$ DR0239 Budesonide -OEChem-05042004162D 65 69 0 1 0 0 0 0 0999 V2000 9.0594 -0.5867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4073 -2.0478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4739 2.6871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7828 1.1017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6092 0.2866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.3314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3399 0.1871 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4739 -0.3129 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6079 0.1871 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0770 -0.4800 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6079 1.1871 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6831 -1.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6718 -1.3878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3399 1.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4739 1.6871 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7140 1.7217 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7140 -0.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 0.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 0.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8865 0.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2632 -1.5537 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5838 2.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7390 2.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1763 -1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7997 -0.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 1.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 3.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 2.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2800 -2.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1932 -3.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7869 -0.8135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6144 -0.6629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3440 0.7621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0666 -1.3508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6840 -1.9048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3271 -2.1648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9505 1.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5520 1.7697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0108 1.9971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3203 -0.8266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1185 -0.8174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5160 0.1501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7429 0.9971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8960 1.2240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1970 0.2723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5988 -0.4175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2953 -2.1728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8896 1.6757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1231 2.5209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2780 2.7543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2819 3.1060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0108 2.9971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7948 -2.0050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3269 -1.3598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4525 -0.8142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2453 -0.7315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 1.4310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8150 3.9833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6616 -2.9120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1295 -3.5573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1754 0.0339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9405 -3.9295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7594 -3.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4459 -2.7972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 22 1 0 0 0 0 2 13 1 0 0 0 0 2 22 1 0 0 0 0 15 3 1 1 0 0 0 3 53 1 0 0 0 0 4 21 2 0 0 0 0 5 26 1 0 0 0 0 5 62 1 0 0 0 0 6 29 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 1 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 6 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 9 33 1 1 0 0 0 10 13 1 0 0 0 0 10 21 1 1 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 34 1 6 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 1 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 1 0 0 0 0 16 23 1 1 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 27 2 0 0 0 0 21 26 1 0 0 0 0 22 25 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 28 2 0 0 0 0 24 52 1 0 0 0 0 25 30 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 29 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 M END $$$$ DR0240 Buflomedil -OEChem-05042004242D 49 49 0 0 0 0 0 0 0999 V2000 8.2700 4.8462 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 4.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 1.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 8.0369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6761 8.6247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0580 8.6247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3671 9.5758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3671 9.5758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 7.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 6.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 5.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 3.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 3.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 2.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 2.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 3.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 3.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9861 8.0878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2425 8.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 8.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7480 8.0878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9735 9.7047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3022 10.1924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4319 10.1924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7606 9.7047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0791 6.4543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4776 7.1446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7890 7.1196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3905 6.4293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2131 4.9543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6116 5.6446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 2.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 2.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4231 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2700 3.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0431 4.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 4.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9590 1.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5790 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2700 4.8462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 49 1 0 0 0 0 2 14 2 0 0 0 0 3 16 1 0 0 0 0 3 21 1 0 0 0 0 4 17 1 0 0 0 0 4 22 1 0 0 0 0 5 20 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 M END $$$$ DR0241 Bufuralol -OEChem-05042004282D 42 43 0 1 0 0 0 0 0999 V2000 4.6783 -0.8538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.9151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 0.8170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.0490 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2619 -0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7619 2.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3958 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 1.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 1.0290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 0.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9519 -0.5860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2988 2.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0719 3.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2249 2.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8179 0.6461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6648 0.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4379 1.7200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7058 2.7200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8589 2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0858 1.6461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -2.6316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -1.9414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3819 -0.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.7610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.0121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 2 38 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 22 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 23 1 0 0 0 0 7 13 2 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 15 19 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 18 2 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 M END $$$$ DR0243 Bupivacaine hydrochloride -OEChem-05042004242D 51 51 0 1 0 0 0 0 0999 V2000 3.5010 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 6.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 8.1200 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.2690 6.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 7.6200 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2690 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 9.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 9.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 9.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6584 8.2277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0569 7.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6116 9.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2131 9.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0569 9.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6584 9.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5335 10.0949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 10.0949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4685 7.1450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2656 7.1450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1316 8.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3346 8.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2006 7.1450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9976 7.1450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 6.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7751 7.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0021 8.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1551 8.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3110 4.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 5.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6910 5.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 5.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 4.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5010 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 51 1 0 0 0 0 2 11 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 18 42 1 0 0 0 0 19 22 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 M END $$$$ DR0244 Bupranolol -OEChem-05042004022D 40 40 0 1 0 0 0 0 0999 V2000 2.0000 -1.6830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8170 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.1962 3.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.7344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.7800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 3.8539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 4.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2932 3.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2932 1.6410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1401 1.4140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 2.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -4.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 7 1 0 0 0 0 2 34 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 11 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 M END $$$$ DR0246 Buprenorphine hydrochloride -OEChem-05042004042D 77 82 0 1 0 0 0 0 0999 V2000 9.1612 4.2647 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0395 2.0783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9202 2.4017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7551 1.3263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 1.8777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0154 6.0871 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.0154 4.4154 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5328 3.5796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9805 2.7438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0154 2.7438 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3478 3.2364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7124 3.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5328 5.2512 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9805 4.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4631 3.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0503 4.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5677 3.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5677 5.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0514 2.2814 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0395 6.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0851 4.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0851 2.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9220 6.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5927 1.4404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0098 7.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1624 2.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1200 4.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1200 2.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5840 8.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 8.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6863 3.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6374 3.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1339 0.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1350 0.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5915 1.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7294 2.2826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5592 3.5535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2565 3.6683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0294 4.4985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3290 4.9536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5631 4.6275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8728 5.0260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 3.1811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 3.9781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4668 4.6252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6487 4.5776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6754 5.8618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9851 5.4633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1109 6.8764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4205 6.2944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0820 5.9101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5397 6.5627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3992 7.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4461 3.2902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6111 3.0227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8786 2.1877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8100 4.9524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1504 1.1893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1457 8.0616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7448 8.9227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5342 9.0295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9888 8.2517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0848 2.5696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1612 3.4430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2877 3.5195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0174 3.5796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6126 0.2639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4695 0.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6553 0.9350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5837 0.8350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8512 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6862 0.2675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6214 0.8693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2108 1.5185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5616 2.1079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1612 4.2647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 77 1 0 0 0 0 2 10 1 0 0 0 0 2 22 1 0 0 0 0 9 3 1 1 0 0 0 3 31 1 0 0 0 0 19 4 1 1 0 0 0 4 58 1 0 0 0 0 5 28 1 0 0 0 0 5 76 1 0 0 0 0 6 13 1 0 0 0 0 6 20 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 1 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 1 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 36 1 1 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 37 1 6 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 18 1 0 0 0 0 13 40 1 6 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 20 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 24 1 0 0 0 0 19 26 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 27 1 0 0 0 0 22 28 2 0 0 0 0 23 25 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 33 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 32 2 0 0 0 0 27 57 1 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 M END $$$$ DR0247 Bupropion -OEChem-05042004112D 34 34 0 1 0 0 0 0 0999 V2000 2.0000 -2.9330 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5670 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3301 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.0300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 3.4700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 2.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 0.8910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 0.6640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 1.5110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 13 15 2 0 0 0 0 13 32 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 M END $$$$ DR0248 Buspirone -OEChem-05042004022D 59 62 0 0 0 0 0 0 0999 V2000 11.0000 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0000 -2.1651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0000 -0.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.1651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0000 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5878 0.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5878 -1.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5388 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5388 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5000 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5000 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5000 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5000 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8400 0.9424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0508 0.6860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0508 -1.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8400 -1.8084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1554 0.0022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6677 0.6734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6677 -1.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1554 -0.8682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0826 0.6451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.9096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0826 -1.5111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4174 -0.6451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1077 -1.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0826 0.6451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3923 1.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9174 0.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6077 -0.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5826 1.5111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8923 1.9096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 2.3771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 2.7756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 -0.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 0.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 2.7756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 2.3771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 0.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 -0.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 2.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 16 2 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 25 2 0 0 0 0 6 26 1 0 0 0 0 7 25 1 0 0 0 0 7 27 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 24 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 26 28 2 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 M END $$$$ DR0249 Busulfan -OEChem-05042004022D 28 27 0 0 0 0 0 0 0999 V2000 2.8660 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 -0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 13 1 0 0 0 0 2 4 1 0 0 0 0 2 7 2 0 0 0 0 2 8 2 0 0 0 0 2 14 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END $$$$ DR0250 Butyrfentanyl -OEChem-05042004232D 56 58 0 0 0 0 0 0 0999 V2000 2.0000 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 27 1 0 0 0 0 5 7 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 14 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 42 1 0 0 0 0 16 21 2 0 0 0 0 16 43 1 0 0 0 0 17 22 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 24 1 0 0 0 0 18 46 1 0 0 0 0 19 25 2 0 0 0 0 19 47 1 0 0 0 0 20 23 2 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 24 26 2 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 M END $$$$ DR0252 Cabazitaxel -OEChem-05042004312D 117122 0 1 0 0 0 0 0999 V2000 5.4524 -6.0952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6220 -4.4857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3099 -3.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8003 -3.4386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7862 -2.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8487 -0.6558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1731 -2.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8916 0.1252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9079 -5.6460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7287 -2.6398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6669 1.3499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3058 1.5394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8904 4.2477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5635 4.6960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1152 3.0229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4797 -3.5934 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6315 -4.6239 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5558 -3.2107 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8101 -5.2643 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4036 -3.2107 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7862 -2.2868 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7197 -3.8320 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8477 -4.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4036 -1.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2807 -5.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1731 -2.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4594 -1.5451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4797 -0.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6319 -2.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5558 -1.3629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1845 -0.5819 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2214 -0.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7012 -0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5144 -1.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9939 0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9300 -5.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3061 -3.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1075 0.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2601 -6.1795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6328 1.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8796 -4.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3399 1.7982 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8758 -4.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4571 -5.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0811 2.7641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4495 -5.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0307 -6.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0269 -6.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7882 3.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7541 3.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5294 4.4372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8564 3.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4612 3.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2365 5.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2024 4.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6316 5.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3728 6.1795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6657 4.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5975 5.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2650 -3.9186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2938 -5.9396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9814 -2.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 4.6234 -1.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6154 -0.1297 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2655 -1.6782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5175 0.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5334 -2.6782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3995 -3.1782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2655 -2.6782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2873 0.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7475 0.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4155 -4.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6234 -3.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8834 -3.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5175 -4.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6154 -4.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2988 1.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6077 1.8703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8757 1.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6038 2.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1706 1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4679 3.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0038 3.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3282 4.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 4.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8006 -2.1088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1388 -0.7589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0118 -1.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4189 -1.7566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0803 -0.4428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8761 -1.7858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4775 -1.0956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9184 0.8640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1202 0.8671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4926 -0.2317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8990 0.4539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0901 -2.8688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5012 -3.4048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6895 -4.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5199 -5.3674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0773 -4.5345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7655 1.6694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8220 1.2885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2178 1.9803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3895 3.4520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9937 2.7602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7039 1.5270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1778 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6822 2.7918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0781 3.4836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4075 3.1756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3929 3.4655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7940 2.7768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6402 4.3412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8639 5.1890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0161 5.4126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9041 5.4084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0580 5.1782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2882 4.3321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 4.3626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9976 4.9802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 4.3578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 26 2 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 3 17 1 0 0 0 0 4 19 1 0 0 0 0 4 21 1 0 0 0 0 4 47 1 0 0 0 0 5 18 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 26 1 0 0 0 0 6 30 1 0 0 0 0 6 59 1 0 0 0 0 7 29 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 34 1 6 0 0 0 9 12 1 0 0 0 0 9 35 1 1 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 1 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 21 2 0 0 0 0 17 24 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 19 22 2 0 0 0 0 20 23 2 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 28 2 0 0 0 0 24 50 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 27 29 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 33 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 M END $$$$ DR0254 Cabozantinib -OEChem-05042004022D 61 65 0 0 0 0 0 0 0999 V2000 10.5722 6.5470 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0379 1.0174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8865 2.5273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4804 -2.5124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9212 -0.4725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6184 2.5473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -5.5817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7698 1.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2798 0.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7698 1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9096 0.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7583 2.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0610 -0.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6069 3.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0726 -1.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1893 -0.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7351 4.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4671 4.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2124 -2.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3291 -1.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7236 5.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4555 5.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3406 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5838 5.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -3.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -4.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.5470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -5.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.5470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8095 -0.2268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7593 -0.2158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3548 0.8437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8703 1.6607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4617 -0.7763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1589 2.2435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6131 -2.2862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1821 0.1274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2018 3.7210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0076 3.7534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2196 -3.1124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7886 -0.6988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1831 5.3409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9888 5.3733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.9270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 -3.7142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -6.1670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 -5.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -2.5470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.5470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -6.5470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.1670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -6.5470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 13 2 0 0 0 0 3 14 2 0 0 0 0 4 25 1 0 0 0 0 4 27 1 0 0 0 0 5 33 1 0 0 0 0 5 36 1 0 0 0 0 6 34 1 0 0 0 0 6 37 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 42 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 8 43 1 0 0 0 0 9 29 2 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 44 1 0 0 0 0 18 22 2 0 0 0 0 18 45 1 0 0 0 0 19 23 1 0 0 0 0 19 46 1 0 0 0 0 20 24 2 0 0 0 0 20 47 1 0 0 0 0 21 25 2 0 0 0 0 21 48 1 0 0 0 0 22 25 1 0 0 0 0 22 49 1 0 0 0 0 23 26 2 0 0 0 0 23 50 1 0 0 0 0 24 26 1 0 0 0 0 24 51 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 30 35 2 0 0 0 0 30 53 1 0 0 0 0 31 33 2 0 0 0 0 31 52 1 0 0 0 0 32 34 2 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 35 55 1 0 0 0 0 36 56 1 0 0 0 0 36 57 1 0 0 0 0 36 58 1 0 0 0 0 37 59 1 0 0 0 0 37 60 1 0 0 0 0 37 61 1 0 0 0 0 M END $$$$ DR0257 Caffeine -OEChem-05042004022D 24 25 0 0 0 0 0 0 0999 V2000 3.7320 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 1.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4443 1.5626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0476 2.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2656 1.9479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 M END $$$$ DR0258 NSC-675451 -OEChem-05042004242D 53 56 0 1 0 0 0 0 0999 V2000 4.5624 2.2151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6108 0.4230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0378 -0.4487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5346 -1.3209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5451 -3.0911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.3210 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5278 0.4230 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5208 2.2231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5692 0.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0692 1.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0692 1.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0692 -0.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0692 -0.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5692 0.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1385 1.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0242 3.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6039 -1.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5761 2.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6177 2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6038 -1.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0065 1.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0026 0.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0901 -2.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0484 -2.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1138 -2.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1138 -2.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6931 0.7823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8450 -0.1097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8339 2.7582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9976 1.9372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.3148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0024 0.6972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5623 3.3990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7162 3.6292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4860 2.7831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2599 2.7484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9256 2.7612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 -0.4559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1840 -1.0906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4891 -0.7000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3144 1.2796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5446 2.1256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6985 2.3558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6905 0.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5383 0.5056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3147 1.3534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4021 -2.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5337 -2.3883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2285 -2.7788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1209 -2.7779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7337 -2.1508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1066 -1.5380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 7 3 1 1 0 0 0 3 39 1 0 0 0 0 4 12 1 0 0 0 0 4 25 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 6 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 8 17 1 1 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 14 2 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 21 1 0 0 0 0 18 24 2 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 26 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 M END $$$$ DR0259 Calcifediol -OEChem-05042004172D 73 75 0 1 0 0 0 0 0999 V2000 9.6100 5.5057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9864 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4103 1.2912 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -0.0136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9939 0.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 2.2417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6995 2.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0531 2.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0102 3.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9887 3.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2993 4.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2498 4.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3488 4.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5136 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -4.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2500 1.4231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5540 -0.8588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4548 0.0717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4548 0.9012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1593 -0.8852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9477 -0.6275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.9614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 1.9614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1143 2.1138 0.0000 H 0 0 0 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0 9 14 1 0 0 0 0 9 15 1 6 0 0 0 9 38 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 19 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 20 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 21 2 0 0 0 0 19 56 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 27 1 0 0 0 0 25 29 2 0 0 0 0 26 28 1 0 0 0 0 26 65 1 0 0 0 0 27 28 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 M END $$$$ DR0260 Calcitriol -OEChem-05042004152D 74 76 0 1 0 0 0 0 0999 V2000 9.6100 5.5057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0136 0.0000 O 0 0 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0 0 0 2.8660 -5.1335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.1335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -5.4885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -5.4885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2167 5.6335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.3236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.6335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.6335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 70 1 0 0 0 0 27 2 1 6 0 0 0 2 73 1 0 0 0 0 28 3 1 1 0 0 0 3 74 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 1 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 6 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 6 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 13 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 6 0 0 0 10 39 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 18 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 20 1 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 21 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 22 2 0 0 0 0 20 57 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 28 1 0 0 0 0 26 30 2 0 0 0 0 27 29 1 0 0 0 0 27 66 1 0 0 0 0 28 29 1 0 0 0 0 28 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 M END $$$$ DR0261 Calcium carbimide -OEChem-05042004002D 6 4 0 0 0 0 0 0 0999 V2000 0.8845 0.0000 0.0000 Ca 0 2 0 0 0 0 0 0 0 0 0 0 1.7320 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 3 0 0 0 0 M CHG 1 1 2 M END $$$$ DR0262 Canagliflozin -OEChem-05042004022D 56 59 0 1 0 0 0 0 0999 V2000 4.0421 -1.8553 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.0424 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4492 3.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 2.7324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 4.7324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5832 5.7324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1813 4.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 3.2324 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7172 4.2324 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5832 2.7324 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5832 4.7324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4492 4.2324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5832 1.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3152 4.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 1.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4492 1.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 0.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5832 -0.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4492 0.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 -0.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5832 -1.2676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 -1.2676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6602 -1.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3511 -2.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3511 -2.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 -3.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 -4.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 -3.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -5.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 -4.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -5.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 2.6124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 4.8524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1201 2.4224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1201 5.0424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9862 3.9224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7138 5.2074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9167 5.2074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1802 1.5425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3142 3.0424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 5.3524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1201 6.0424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9862 1.5425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9862 -0.0775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6391 0.3151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2406 -0.3752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7182 4.5424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9632 -1.2676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5832 -1.8876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2032 -1.2676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2498 -1.6637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7156 -3.3080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7867 -4.5938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 -2.9445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8345 -5.9044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5644 -4.2551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 24 1 0 0 0 0 2 31 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 8 4 1 6 0 0 0 4 40 1 0 0 0 0 9 5 1 1 0 0 0 5 41 1 0 0 0 0 11 6 1 6 0 0 0 6 42 1 0 0 0 0 7 14 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 1 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 1 0 0 0 12 36 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 19 2 0 0 0 0 16 43 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 23 25 1 0 0 0 0 23 51 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 53 1 0 0 0 0 28 30 2 0 0 0 0 28 54 1 0 0 0 0 29 31 2 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 M END $$$$ DR0264 Candesartan cilexetil -OEChem-05042004022D 79 84 0 1 0 0 0 0 0999 V2000 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8600 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2764 -2.9453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2764 -4.5547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1491 0.4221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3535 1.5027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7440 1.3364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4883 2.0042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5870 -1.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3301 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5655 -1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2334 -2.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8762 -0.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5225 -1.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2119 -2.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8547 -0.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5010 -1.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3600 -4.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8117 -0.2194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1689 -1.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7902 -0.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3600 -4.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1474 -1.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1439 0.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4580 -0.7574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 5.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 5.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5664 -1.3751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9732 -1.9074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0407 -3.1222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4621 -0.3765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6259 -2.7881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0473 -0.0425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7774 -4.8281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4676 -5.2266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9763 -2.5035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9828 0.5762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3600 -5.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9800 -4.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3600 -3.9960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5614 -2.1694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0647 -0.6296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1378 1.4663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 2 22 1 0 0 0 0 3 19 2 0 0 0 0 4 22 1 0 0 0 0 4 28 1 0 0 0 0 5 25 1 0 0 0 0 5 38 1 0 0 0 0 6 28 2 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 25 1 0 0 0 0 8 23 1 0 0 0 0 8 25 2 0 0 0 0 9 11 1 0 0 0 0 9 44 2 0 0 0 0 10 12 2 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 79 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 46 1 0 0 0 0 14 16 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 17 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 18 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 21 26 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 32 1 0 0 0 0 22 59 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 27 33 1 0 0 0 0 27 60 1 0 0 0 0 29 33 2 0 0 0 0 29 61 1 0 0 0 0 30 35 1 0 0 0 0 30 62 1 0 0 0 0 31 36 2 0 0 0 0 31 63 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 64 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 35 68 1 0 0 0 0 36 69 1 0 0 0 0 37 39 1 0 0 0 0 37 40 2 0 0 0 0 38 42 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 39 41 2 0 0 0 0 39 44 1 0 0 0 0 40 43 1 0 0 0 0 40 72 1 0 0 0 0 41 45 1 0 0 0 0 41 73 1 0 0 0 0 42 74 1 0 0 0 0 42 75 1 0 0 0 0 42 76 1 0 0 0 0 43 45 2 0 0 0 0 43 77 1 0 0 0 0 45 78 1 0 0 0 0 M END $$$$ DR0265 Cannabidiol -OEChem-05042004242D 53 54 0 1 0 0 0 0 0999 V2000 2.5369 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1198 0.8264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1198 3.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4618 4.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7626 2.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0051 2.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 4.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 4.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0444 3.9013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6739 4.6960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8792 4.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5506 1.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3732 2.5153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 -1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 -2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 -3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 -2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3319 0.2437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 -2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9169 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1569 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 47 1 0 0 0 0 2 12 1 0 0 0 0 2 48 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 1 0 0 0 3 24 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 25 1 1 0 0 0 5 6 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 9 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 2 0 0 0 0 7 30 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 19 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 M END $$$$ DR0266 Capecitabine -OEChem-05042004222D 47 48 0 1 0 0 0 0 0999 V2000 2.4888 -0.0429 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0298 -3.6307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4608 -3.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1330 -5.3907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9529 -2.0429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0868 2.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9529 0.9571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 -2.0429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0868 -0.5429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 0.9571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 -3.6307 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7208 -4.5817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2208 -3.0429 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7208 -4.5817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3086 -5.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3548 -1.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0868 -1.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3548 -0.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 -0.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8189 4.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9529 3.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8189 5.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9529 2.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0868 1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6849 5.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3148 -3.0183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1085 -4.4847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6684 -2.7614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3332 -4.4847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8070 -5.7552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6730 -5.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8102 -5.0263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 -5.9571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8179 -1.8529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0310 3.8745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4295 4.5648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7408 4.5397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3423 3.8495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6839 1.2671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6068 6.0397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2083 5.3495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1649 2.3745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5635 3.0648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9949 5.4202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2219 6.2671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3749 6.4941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 11 3 1 1 0 0 0 3 33 1 0 0 0 0 12 4 1 1 0 0 0 4 34 1 0 0 0 0 5 17 2 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 24 2 0 0 0 0 13 8 1 6 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 17 1 0 0 0 0 9 19 2 0 0 0 0 10 19 1 0 0 0 0 10 24 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 15 1 6 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 18 2 0 0 0 0 16 35 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 23 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 25 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END $$$$ DR0267 AG-1549 -OEChem-05042003592D 49 51 0 0 0 0 0 0 0999 V2000 2.0000 -3.0709 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0709 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.0709 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7631 1.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1643 0.4519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 0.0224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 1.6315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5727 -1.8828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3454 2.1745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9595 2.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 1.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 0.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -0.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1674 3.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0084 1.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1753 0.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6706 -1.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8785 -2.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4137 -0.5957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8296 -2.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3648 -0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7576 1.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4987 2.5076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0999 -0.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6332 -1.5698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7738 2.9420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2963 3.6774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5609 3.1998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8168 2.3734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4188 1.5921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 1.1941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0044 0.0650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7325 0.3892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4178 -2.6578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2848 0.0108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.2609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.2609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9585 -3.1584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8255 -0.4898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.6909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9620 2.1097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0932 2.7409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 3 12 1 0 0 0 0 3 19 1 0 0 0 0 4 17 1 0 0 0 0 4 28 1 0 0 0 0 5 28 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 11 1 0 0 0 0 7 13 2 0 0 0 0 8 24 2 0 0 0 0 8 25 1 0 0 0 0 9 28 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 30 1 0 0 0 0 11 12 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 41 1 0 0 0 0 21 25 2 0 0 0 0 21 42 1 0 0 0 0 22 27 1 0 0 0 0 22 43 1 0 0 0 0 23 26 2 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 29 1 0 0 0 0 27 29 2 0 0 0 0 29 47 1 0 0 0 0 M END $$$$ DR0268 Capsaicin -OEChem-05042003572D 49 49 0 0 0 0 0 0 0999 V2000 7.7331 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5210 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3437 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9451 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2097 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8112 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2565 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6550 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -4.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0212 -6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6412 -4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2891 -4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9091 -6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4450 4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 19 1 0 0 0 0 2 22 1 0 0 0 0 3 21 1 0 0 0 0 3 46 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 36 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 31 1 0 0 0 0 10 12 2 0 0 0 0 10 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 18 20 2 0 0 0 0 18 44 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 M END $$$$ DR0269 Captopril -OEChem-05042004102D 29 29 0 1 0 0 0 0 0999 V2000 2.0000 -1.9594 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2353 1.9885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7000 0.3412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 1.6284 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2320 2.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 2.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 1.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4594 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4921 1.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 1.0160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8385 2.7083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1672 3.1960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2969 3.1960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6256 2.7083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3566 1.8805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 1.0914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -2.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -1.3518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8249 1.7969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 29 1 0 0 0 0 2 10 2 0 0 0 0 3 12 1 0 0 0 0 3 28 1 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 1 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 1 0 0 0 11 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 M END $$$$ DR0270 Carbamazepine -OEChem-05042004022D 30 32 0 0 0 0 0 0 0999 V2000 5.7490 -1.5353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8830 -0.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0170 -1.5353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9820 0.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7840 0.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7595 1.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0065 1.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3830 2.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3830 2.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2295 -0.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5365 -0.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9970 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8830 -1.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2318 -0.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5342 -0.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7660 0.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1140 2.7139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6520 2.7139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3744 -0.9244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3916 -0.9245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6380 2.3018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1280 2.3018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7789 -0.4457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9871 -0.4458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 1.1783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3578 1.1782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0169 -2.1553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4800 -1.2253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 14 1 0 0 0 0 3 14 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 6 1 0 0 0 0 4 10 2 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 9 2 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 15 1 0 0 0 0 10 21 1 0 0 0 0 11 16 1 0 0 0 0 11 22 1 0 0 0 0 12 17 1 0 0 0 0 12 23 1 0 0 0 0 13 18 1 0 0 0 0 13 24 1 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 16 18 2 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 M END $$$$ DR0272 Carboplatin -OEChem-05042003512D 25 22 0 0 0 0 0 0 0999 V2000 4.8059 3.8526 0.0000 Pt 0 2 0 0 0 0 0 0 0 0 0 0 5.6720 3.3526 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9399 3.3526 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.5380 1.8526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0739 1.8526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 3.5463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 6.4726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 1.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5130 1.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0988 1.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 0.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 2.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9399 2.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9514 0.7071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9514 1.5839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6604 1.5839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6604 0.7071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3675 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2443 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 3.8563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.8563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 2.9263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3429 6.7826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 6.7826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 5.8526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 12 2 0 0 0 0 5 13 2 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 M CHG 3 1 2 2 -1 3 -1 M END $$$$ DR0273 L-651582 -OEChem-05042003522D 39 41 0 0 0 0 0 0 0999 V2000 3.9823 1.7125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4464 1.7125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.1785 4.7125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8484 3.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 -4.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8484 -1.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9348 -1.3808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2657 -2.1239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4870 -3.4512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 -4.0080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7144 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7144 -0.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7144 1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8484 0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5804 0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7438 -2.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8484 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5804 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7144 2.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7657 -2.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5804 3.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5804 4.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4464 2.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3590 -3.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4464 4.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3125 3.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3125 4.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9264 -1.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3250 -1.1798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3114 -0.0975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1174 -0.0975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0766 -3.2596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3581 -4.0576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0435 4.5225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4464 2.0925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4464 5.3325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8494 2.9025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1122 -4.5744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 27 1 0 0 0 0 4 19 2 0 0 0 0 5 24 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 8 20 1 0 0 0 0 9 16 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 24 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 30 1 0 0 0 0 15 18 2 0 0 0 0 15 31 1 0 0 0 0 16 20 2 0 0 0 0 19 21 1 0 0 0 0 20 24 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 22 34 1 0 0 0 0 23 26 2 0 0 0 0 23 35 1 0 0 0 0 25 27 2 0 0 0 0 25 36 1 0 0 0 0 26 27 1 0 0 0 0 26 37 1 0 0 0 0 M END $$$$ DR0274 BZ-55 -OEChem-05042004312D 35 35 0 0 0 0 0 0 0999 V2000 3.0000 -0.5950 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.9050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 4.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 3.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1215 3.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 1.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 2.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 3.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 4.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 4.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 5.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9781 4.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -3.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -3.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -4.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 -4.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 4 13 2 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 25 1 0 0 0 0 6 13 1 0 0 0 0 6 26 1 0 0 0 0 7 16 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 14 17 1 0 0 0 0 14 30 1 0 0 0 0 15 18 2 0 0 0 0 15 31 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 M END $$$$ DR0276 Cariprazine hydrochloride -OEChem-05042004022D 62 63 0 0 0 0 0 0 0999 V2000 3.0000 2.6200 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.6200 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.5785 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 11.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 5.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 11.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 3.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 12.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 8.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 8.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 10.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 9.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 9.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 7.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 11.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 13.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 13.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 7.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6762 8.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0747 8.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1215 8.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 8.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 10.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0747 9.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6762 10.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 10.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1215 9.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 6.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 7.2277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 7.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1215 6.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 5.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 5.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 5.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 5.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 11.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 4.2277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 3.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 3.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 4.2277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6401 12.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 13.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0201 13.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 13.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 13.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 12.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 6.5785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 27 1 0 0 0 0 3 62 1 0 0 0 0 4 21 2 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 12 1 0 0 0 0 6 21 1 0 0 0 0 6 48 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 22 1 0 0 0 0 8 21 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 M END $$$$ DR0277 Carisoprodol -OEChem-05042004032D 42 41 0 1 0 0 0 0 0999 V2000 7.7331 -0.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.5490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.5490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5490 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5010 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 -1.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0261 0.7155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0261 -0.0815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 0.4259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 0.4259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -1.5240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -1.5240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -1.7251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8110 -1.9520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0380 -1.1051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4760 0.7845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4760 1.5815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0380 2.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1910 2.5860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 1.7390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.1690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8872 -1.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 -0.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5072 -0.0121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9512 0.9510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.5710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7112 0.9510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.0710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 14 2 0 0 0 0 4 16 2 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 34 1 0 0 0 0 6 16 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 33 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 M END $$$$ DR0278 Carmustine -OEChem-05042004032D 21 20 0 0 0 0 0 0 0999 V2000 2.0000 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 10 2 0 0 0 0 4 7 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 M END $$$$ DR0279 CC-25430 -OEChem-05042004252D 54 56 0 0 0 0 0 0 0999 V2000 6.3981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0555 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4540 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1426 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7441 -2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0087 -4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6101 -3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4540 -3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0555 -4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6101 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0087 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7781 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0181 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2860 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 1.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5741 4.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9541 5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 12 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 13 1 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 17 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 20 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 M END $$$$ DR0281 Carteolol hydrochloride -OEChem-05042004082D 47 47 0 1 0 0 0 0 0999 V2000 9.4503 4.0539 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9509 3.6892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9741 5.6891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4314 0.6546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2537 6.7090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6993 0.6546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 7.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2421 5.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1023 5.1991 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5333 7.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9035 8.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8835 6.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8333 2.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0908 4.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6993 2.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9394 2.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8333 1.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5654 2.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5654 1.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0333 2.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9394 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0333 1.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6328 5.8238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0234 5.1290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7942 7.0128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1095 5.8191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8495 8.2623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 8.0452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2171 7.1957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4368 7.7630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2197 8.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3702 8.3954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3502 6.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5673 5.8255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4168 6.0426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4814 4.3139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8720 3.6191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0979 3.1296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3008 3.1296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1759 2.0470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7774 2.7372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6993 0.0346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4976 2.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9465 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9812 6.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4976 0.8217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4503 4.0539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 47 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 9 1 0 0 0 0 3 45 1 0 0 0 0 4 19 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 25 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 6 42 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 14 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 21 22 2 0 0 0 0 21 44 1 0 0 0 0 22 46 1 0 0 0 0 M END $$$$ DR0282 Carvedilol -OEChem-05042004032D 56 59 0 1 0 0 0 0 0999 V2000 5.3923 2.3984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7524 0.5036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0743 -3.4472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1133 -3.8403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 5.6694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0733 -0.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0274 4.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 4.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3364 5.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 5.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7123 3.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7328 0.7002 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0528 1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3933 -0.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3518 5.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 3.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7328 3.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7029 5.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0547 4.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7338 -1.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3219 3.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4138 -2.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7543 -4.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7739 -4.5912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4148 -5.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4538 -5.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0948 -6.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1143 -6.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1329 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3233 1.1657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 6.2894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5968 1.3502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4402 2.1317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9374 -0.3480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7807 0.4335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5365 5.9057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5408 2.7584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1459 3.0922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 5.9057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4654 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6607 4.6764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2778 -2.0463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1212 -1.2648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 3.0922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 4.6764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8698 -2.3990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0265 -3.1804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5540 -0.0838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0227 -5.0235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8460 -5.6605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5043 -6.5584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9159 -6.8768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0110 -3.4290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 -4.1588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2547 -4.6448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 12 1 0 0 0 0 2 49 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 4 30 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 32 1 0 0 0 0 6 14 1 0 0 0 0 6 20 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 16 2 0 0 0 0 9 15 1 0 0 0 0 10 18 2 0 0 0 0 11 17 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 19 2 0 0 0 0 15 37 1 0 0 0 0 16 21 1 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 22 1 0 0 0 0 18 40 1 0 0 0 0 19 42 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 22 2 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 27 29 1 0 0 0 0 27 51 1 0 0 0 0 28 29 2 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 M END $$$$ DR0284 Cefalexin -OEChem-05042004032D 41 43 0 1 0 0 0 0 0999 V2000 3.7320 -1.0254 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3120 1.1873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5393 -0.0159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3120 -1.2381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7233 -2.6553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5254 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6064 -0.5296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6064 0.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2785 -0.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9841 -1.6899 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9506 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6562 -2.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2114 -0.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6227 -1.8848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1778 -0.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8835 -0.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8164 -1.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3673 -1.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1503 -1.8367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.4178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.1080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.2846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3849 -1.8491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1608 -3.0946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1241 -2.8145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4945 -2.7401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7739 -0.0283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0602 -2.3241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3395 0.3877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4827 -0.7601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 11 2 0 0 0 0 3 15 2 0 0 0 0 4 17 1 0 0 0 0 4 36 1 0 0 0 0 5 17 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 10 7 1 1 0 0 0 7 15 1 0 0 0 0 7 27 1 0 0 0 0 18 8 1 1 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 6 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 21 23 2 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M END $$$$ DR0285 Cefaloridine -OEChem-05042004212D 45 48 0 1 0 0 0 0 0999 V2000 6.3301 -1.2307 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.3245 -2.2693 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9101 0.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2693 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1962 2.2693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1373 -0.2212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9101 -1.4434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2693 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7307 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2044 -0.7349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2044 0.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8765 -1.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5822 -1.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5486 -1.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9089 -0.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9075 -0.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1643 -1.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4145 -1.5522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9654 -1.3070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.6231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.3134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7484 -2.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 1.2442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0736 -2.2498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8431 -2.4576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5723 -0.1848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2986 -0.2789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7427 -1.9497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 2 22 1 0 0 0 0 2 28 1 0 0 0 0 3 12 2 0 0 0 0 4 17 1 0 0 0 0 5 17 2 0 0 0 0 6 18 2 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 11 8 1 1 0 0 0 8 18 1 0 0 0 0 8 33 1 0 0 0 0 9 16 1 0 0 0 0 9 20 2 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 6 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 23 1 0 0 0 0 20 38 1 0 0 0 0 21 24 2 0 0 0 0 21 39 1 0 0 0 0 22 26 2 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 27 28 2 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 M CHG 2 4 -1 9 1 M END $$$$ DR0286 Celecoxib -OEChem-05042004032D 40 42 0 0 0 0 0 0 0999 V2000 3.8968 -2.9234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2212 4.2334 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 4.0122 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.8366 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8968 -2.9234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8968 -2.9234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 1.0766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 1.6644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -3.9234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7058 1.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 0.0766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6569 1.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3968 2.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3968 2.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7628 -0.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0308 -0.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -1.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4000 2.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8648 0.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7628 -1.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0308 -1.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5590 0.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3511 1.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8158 0.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 3.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5100 0.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7612 3.1170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2998 -0.1134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4938 -0.1134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2711 2.6309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 -0.0377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2998 -1.7334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4938 -1.7334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8118 2.1303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9448 -0.5383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3184 -0.1614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0997 0.2367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7016 1.0179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3599 -4.2334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4337 -4.2334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 25 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 14 2 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 14 25 1 0 0 0 0 15 20 1 0 0 0 0 15 28 1 0 0 0 0 16 21 2 0 0 0 0 16 29 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 23 1 0 0 0 0 18 30 1 0 0 0 0 19 24 2 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 26 36 1 0 0 0 0 26 37 1 0 0 0 0 26 38 1 0 0 0 0 M END $$$$ DR0287 Celiprolol -OEChem-05042004032D 60 60 0 1 0 0 0 0 0999 V2000 7.1962 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 2.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 2.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 1.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 0.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -0.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 0.6940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9483 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 10 1 0 0 0 0 2 43 1 0 0 0 0 3 23 2 0 0 0 0 4 24 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 28 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 17 1 0 0 0 0 7 23 1 0 0 0 0 7 51 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 24 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 20 2 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 25 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 26 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 24 27 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 M END $$$$ DR0288 Cenobamate -OEChem-05042003542D 28 29 0 1 0 0 0 0 0999 V2000 2.0000 -1.0194 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 2.0684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 2.0684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 3.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.4806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.0194 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.5882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7304 3.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 9 2 1 6 0 0 0 2 17 1 0 0 0 0 3 17 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 18 2 0 0 0 0 6 7 2 0 0 0 0 7 18 1 0 0 0 0 8 17 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 18 26 1 0 0 0 0 M END $$$$ DR0290 Cerivastatin sodium -OEChem-05042004012D 67 67 0 1 0 0 0 0 0999 V2000 2.0000 -0.3840 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 10.6603 3.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8840 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7320 0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.3840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -2.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.3840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 -0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7943 -3.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -2.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -3.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -1.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7942 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9842 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8554 -2.6940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 0.0910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 0.0910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -0.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -1.3589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -1.3589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -3.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1043 -4.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -2.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6742 -2.7499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2941 -3.3699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7723 -3.3840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -4.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0123 -3.3840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 -2.4209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -1.5740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9483 -1.3470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7523 -1.4210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -1.3589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.3589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 2.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 2.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4344 -0.9209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -0.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8144 0.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 32 1 0 0 0 0 3 16 1 0 0 0 0 3 34 1 0 0 0 0 19 4 1 6 0 0 0 4 63 1 0 0 0 0 26 5 1 6 0 0 0 5 64 1 0 0 0 0 6 33 1 0 0 0 0 7 33 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 13 17 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 14 35 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 27 2 0 0 0 0 17 28 1 0 0 0 0 18 25 2 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 19 40 1 0 0 0 0 20 26 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 26 29 1 0 0 0 0 26 56 1 0 0 0 0 27 30 1 0 0 0 0 27 57 1 0 0 0 0 28 31 2 0 0 0 0 28 58 1 0 0 0 0 29 33 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 32 2 0 0 0 0 30 61 1 0 0 0 0 31 32 1 0 0 0 0 31 62 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 M CHG 2 1 1 6 -1 M END $$$$ DR0291 Certolizumab pegol -OEChem-05042003582D 43 46 0 0 0 0 0 0 0999 V2000 7.3211 3.1284 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.0406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 1.0406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -3.4594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.0406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.0406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.4594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -3.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9392 3.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6301 4.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6301 4.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3200 1.6232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9215 0.9329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9996 -0.9344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7966 -0.9344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7966 2.0155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9996 2.0155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4762 -0.5420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8747 0.1482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -1.6494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -0.8048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -4.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -4.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5288 2.9368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.6265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -3.2923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9946 4.5810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2657 4.5810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 26 1 0 0 0 0 2 12 2 0 0 0 0 3 13 2 0 0 0 0 4 20 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 17 1 0 0 0 0 7 20 1 0 0 0 0 7 37 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 16 22 2 0 0 0 0 17 21 2 0 0 0 0 18 20 1 0 0 0 0 18 35 1 0 0 0 0 19 23 1 0 0 0 0 19 36 1 0 0 0 0 21 24 1 0 0 0 0 21 38 1 0 0 0 0 22 25 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 26 2 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 M END $$$$ DR0292 ABT-773 -OEChem-05042004122D 114118 0 1 0 0 0 0 0999 V2000 5.6733 4.8616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2960 -0.8690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.3898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.1102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1620 5.8307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0671 4.0569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.1102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4186 -2.8702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8898 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 3.3898 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 -0.6102 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 2.3898 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -1.1102 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 0.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8898 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 3.3898 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.6102 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 1.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6102 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -3.6102 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 -4.1102 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5890 -1.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6620 4.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6102 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 0.8898 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 -1.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5549 -1.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5208 -2.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7796 -3.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7455 -3.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0044 -4.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4526 -2.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 -4.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6774 -3.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2243 -5.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6876 -4.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2284 -5.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9649 -5.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1071 3.0451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 0.9724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 0.2822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.1998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.3002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6738 3.9291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 4.9268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.6998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.8529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.4202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9901 -1.7366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7494 -2.1750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1878 -1.4156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 2.4268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.3529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 3.9975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.3072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.5025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -4.1928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -0.1471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.0798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 0.9268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 -0.5732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 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8.3412 -3.4981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5660 -4.7228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2922 -2.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7809 -5.9867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1209 -3.6467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3865 -6.4302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5644 -5.2524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 32 1 0 0 0 0 18 2 1 6 0 0 0 25 2 1 1 0 0 0 16 3 1 1 0 0 0 3 40 1 0 0 0 0 4 21 1 0 0 0 0 4 38 1 0 0 0 0 5 25 1 0 0 0 0 5 35 1 0 0 0 0 6 23 2 0 0 0 0 26 7 1 6 0 0 0 7100 1 0 0 0 0 8 32 2 0 0 0 0 9 34 2 0 0 0 0 10 38 2 0 0 0 0 11 15 1 0 0 0 0 11 32 1 0 0 0 0 11 64 1 0 0 0 0 27 12 1 1 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 49 2 0 0 0 0 13 51 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 14 24 1 6 0 0 0 15 17 1 0 0 0 0 15 56 1 1 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 28 1 0 0 0 0 17 23 1 0 0 0 0 17 29 1 6 0 0 0 17 57 1 0 0 0 0 18 22 1 0 0 0 0 18 58 1 0 0 0 0 19 20 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 20 23 1 0 0 0 0 20 33 1 6 0 0 0 20 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0 0 48 50 1 0 0 0 0 48109 1 0 0 0 0 49110 1 0 0 0 0 50 51 1 0 0 0 0 50 52 2 0 0 0 0 51 53 2 0 0 0 0 52 54 1 0 0 0 0 52111 1 0 0 0 0 53 55 1 0 0 0 0 53112 1 0 0 0 0 54 55 2 0 0 0 0 54113 1 0 0 0 0 55114 1 0 0 0 0 M END $$$$ DR0294 Cevimeline hydrochloride -OEChem-05042003542D 32 33 0 1 0 0 0 0 0999 V2000 7.7593 3.0154 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4980 2.0128 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0863 2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2331 4.7542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6015 3.1962 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9742 3.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2595 4.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3732 3.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9964 5.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6320 4.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8625 6.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6199 3.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4043 1.5902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5952 0.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3796 4.2573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0652 4.7247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6738 3.9327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1782 2.6909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9671 3.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 6.1427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4535 5.3034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2260 4.0676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8269 4.8339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4442 6.3173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5992 6.6642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5659 3.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9158 1.2085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9865 0.4903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7134 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2038 0.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7593 3.0154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 5 3 1 1 0 0 0 3 13 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 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0 0 0 0 0 0 0 0 0 0 0 6.6643 0.9524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 -0.1302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6116 -2.2469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -1.8942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -1.6365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.9373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.1079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 -3.5678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -3.5647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 -0.4987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 -0.4833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 0.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.5974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 0.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3783 1.8220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -3.5967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -3.5936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -0.5342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 0.0905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -0.5247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -0.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -1.5947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 -3.1983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1848 0.8192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7780 1.3515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9578 -3.6740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9793 2.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1038 2.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0564 1.5629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4543 3.0091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8611 2.4768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3707 3.6740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14 1 1 6 0 0 0 1 61 1 0 0 0 0 24 2 1 6 0 0 0 2 65 1 0 0 0 0 3 28 1 0 0 0 0 3 68 1 0 0 0 0 4 28 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 29 1 6 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 19 1 1 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 30 1 1 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 6 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 1 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 10 32 1 6 0 0 0 11 17 1 0 0 0 0 11 21 1 0 0 0 0 11 33 1 1 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 23 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 6 0 0 0 20 50 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 25 27 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 28 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 M END $$$$ DR0297 Chlorambucil -OEChem-05042004032D 38 38 0 0 0 0 0 0 0999 V2000 2.8660 4.6550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.9276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.2373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.9527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 3.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 3.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 4.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 4.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 4.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 4.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 38 1 0 0 0 0 4 19 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 17 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 18 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 13 15 2 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 19 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 M END $$$$ DR0298 Chloramphenicol -OEChem-05042004212D 32 32 0 1 0 0 0 0 0999 V2000 4.2690 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2690 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2690 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 11 3 1 1 0 0 0 3 28 1 0 0 0 0 4 13 1 0 0 0 0 4 31 1 0 0 0 0 5 16 2 0 0 0 0 6 9 1 0 0 0 0 7 9 2 0 0 0 0 10 8 1 6 0 0 0 8 16 1 0 0 0 0 8 25 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 17 1 0 0 0 0 14 26 1 0 0 0 0 15 18 2 0 0 0 0 15 27 1 0 0 0 0 16 20 1 0 0 0 0 17 19 2 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 20 32 1 0 0 0 0 M CHG 2 6 -1 9 1 M END $$$$ DR0299 Chlormadinone -OEChem-05042004172D 52 55 0 1 0 0 0 0 0999 V2000 5.6489 -2.9775 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0319 2.3480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0465 2.9775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.0917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 0.0917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -0.4083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 0.0917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 1.3964 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5271 1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -0.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -0.4151 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9229 0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -1.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -1.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 0.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 1.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 0.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -0.7535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -0.8276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 0.5167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 2.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 2.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -0.7799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -0.5222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 1.6743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 0.9841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 1.0064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 2.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.7117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 2.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0836 -1.7536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 0.6156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 0.6310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 0.5801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 1.2048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 0.5896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4476 2.8081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 0.2063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -0.4804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -2.6264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8090 1.0086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6281 1.3214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3153 2.1405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 9 2 1 6 0 0 0 2 46 1 0 0 0 0 3 19 2 0 0 0 0 4 25 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 1 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 6 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 27 1 1 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 28 1 6 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 20 1 1 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 21 2 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 23 2 0 0 0 0 18 22 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 24 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 22 25 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 M END $$$$ DR0301 Chloroquine -OEChem-05042004032D 48 49 0 1 0 0 0 0 0999 V2000 2.0000 -4.0068 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 2.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -0.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -3.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -0.4827 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2622 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 3.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 4.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -3.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -1.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -3.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -4.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -2.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -3.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1841 1.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7856 0.4097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4742 0.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8728 1.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8592 -0.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0501 2.5999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6516 1.9097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9932 -0.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9522 -1.5196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7991 -1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5722 -0.4457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9162 4.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5176 3.4097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5957 1.5424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3928 1.5424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3042 3.4804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5312 4.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6842 4.5543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1703 1.9804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3972 2.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5502 3.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 -2.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -1.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 -3.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -4.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 -2.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 3 30 1 0 0 0 0 4 17 2 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 14 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 19 2 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 2 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 M END $$$$ DR0302 Chloroxylenol -OEChem-05042004032D 19 19 0 0 0 0 0 0 0999 V2000 3.7320 2.1550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 8 1 0 0 0 0 2 19 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 4 10 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 M END $$$$ DR0303 Chlorphenamine -OEChem-05042004032D 38 39 0 1 0 0 0 0 0999 V2000 4.5981 -3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 8 1 0 0 0 0 3 18 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 14 1 0 0 0 0 9 25 1 0 0 0 0 10 15 2 0 0 0 0 10 26 1 0 0 0 0 11 16 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 17 2 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 16 19 2 0 0 0 0 16 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 M END $$$$ DR0304 Chlorpheniramine -OEChem-05042004282D 38 39 0 1 0 0 0 0 0999 V2000 4.5981 -3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 8 1 0 0 0 0 3 18 2 0 0 0 0 4 5 1 1 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 14 1 0 0 0 0 9 25 1 0 0 0 0 10 15 2 0 0 0 0 10 26 1 0 0 0 0 11 16 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 17 2 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 16 19 2 0 0 0 0 16 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 M END $$$$ DR0308 Chlorpromazine hydrochloride -OEChem-05042004232D 42 43 0 0 0 0 0 0 0999 V2000 6.7319 2.6788 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 9.3108 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 0.6546 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 2.6546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4697 5.6546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 3.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 4.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 2.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 5.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 2.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 1.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 1.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9617 2.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4418 2.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9617 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4418 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4697 6.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6037 5.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8678 2.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 2.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8678 1.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 1.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8124 3.5470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4138 4.2372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7252 4.2623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1237 3.5720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9463 5.0470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5478 5.7372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9546 3.3092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 3.3092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9546 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0897 6.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4697 7.2746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8497 6.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2937 5.6916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0668 4.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9137 4.6177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4035 0.8217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 9.3108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 42 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 19 2 0 0 0 0 13 29 1 0 0 0 0 14 20 1 0 0 0 0 14 30 1 0 0 0 0 15 21 2 0 0 0 0 15 31 1 0 0 0 0 16 22 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 M END $$$$ DR0311 Chlorpropamide -OEChem-05042004032D 30 30 0 0 0 0 0 0 0999 V2000 3.0000 -4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1215 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 3.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 4.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 5 11 2 0 0 0 0 6 11 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 12 15 1 0 0 0 0 12 24 1 0 0 0 0 13 16 2 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 17 2 0 0 0 0 15 29 1 0 0 0 0 16 17 1 0 0 0 0 16 30 1 0 0 0 0 M END $$$$ DR0312 Chlorzoxazone -OEChem-05042004032D 15 16 0 0 0 0 0 0 0999 V2000 2.0000 0.8030 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.0018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -0.1970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.6077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 1.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 3 10 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 11 15 1 0 0 0 0 M END $$$$ DR0314 Cholic acid -OEChem-05042004002D 69 72 0 1 0 0 0 0 0999 V2000 7.0628 1.4774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9506 -3.0540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -3.0749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7640 3.5462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1212 1.8513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 -0.0226 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 -1.0226 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 -1.5226 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 -1.0226 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2868 -1.5294 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 0.2821 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 0.4774 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1968 -0.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 -2.5710 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 -1.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -2.5641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4586 -0.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -3.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -0.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 0.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1857 1.2327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3433 -3.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 -0.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -1.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -2.5783 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1642 1.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5179 1.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4749 2.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4534 2.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 -1.8678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -1.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 -0.5976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7148 0.4140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5259 0.7874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 -0.1302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 -3.4210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -1.8942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -1.6365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6116 -2.2469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.9373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.1079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 -3.5678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -3.5647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 -0.4987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 -0.4833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 0.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.5974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 0.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3783 1.8220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -3.5967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -3.5936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -0.5342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 0.0905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -0.5247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -0.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -1.5947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 -3.1983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5259 1.7874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1848 0.8192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7780 1.3515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9578 -3.6740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9793 2.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1038 2.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0564 1.5629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4543 3.0091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8611 2.4768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3707 3.6740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 6 0 0 0 1 59 1 0 0 0 0 16 2 1 6 0 0 0 2 62 1 0 0 0 0 25 3 1 6 0 0 0 3 66 1 0 0 0 0 4 29 1 0 0 0 0 4 69 1 0 0 0 0 5 29 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 20 1 1 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 30 1 6 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 31 1 1 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 6 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 23 1 1 0 0 0 11 17 1 0 0 0 0 11 21 1 0 0 0 0 11 33 1 6 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 14 37 1 1 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 24 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 6 0 0 0 21 50 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 28 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 M END $$$$ DR0315 BRN-1736748 -OEChem-05042004052D 21 20 0 0 0 0 0 0 0999 V2000 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 M CHG 1 2 1 M END $$$$ DR0316 Choline salicylate -OEChem-05042004192D 36 35 0 0 0 0 0 0 0999 V2000 4.0010 1.9030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7015 7.4259 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2996 8.9259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5675 8.9259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 1.4030 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.2690 1.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 0.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 2.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 1.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4335 7.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5675 6.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2996 6.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5675 5.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2996 5.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4335 5.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4335 8.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6675 2.3779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8705 2.3779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 1.4399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.5930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 0.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4399 2.5790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5930 2.8059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 1.9590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2130 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4399 0.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 0.9280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5335 0.9280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 1.5930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8365 7.2359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0306 5.6159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8365 5.6159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4335 4.8059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2996 9.5459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 31 1 0 0 0 0 2 12 1 0 0 0 0 3 17 1 0 0 0 0 3 36 1 0 0 0 0 4 17 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 M CHG 2 2 -1 5 1 M END $$$$ DR0317 Chondroitin sulfate -OEChem-05042004022D 51 52 0 1 0 0 0 0 0999 V2000 5.1350 3.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1350 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0212 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6412 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 1 15 2 0 0 0 0 1 16 2 0 0 0 0 18 2 1 1 0 0 0 21 2 1 1 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 21 1 0 0 0 0 4 27 1 0 0 0 0 20 5 1 1 0 0 0 5 42 1 0 0 0 0 25 6 1 1 0 0 0 22 7 1 6 0 0 0 7 43 1 0 0 0 0 23 8 1 1 0 0 0 8 44 1 0 0 0 0 24 9 1 1 0 0 0 9 45 1 0 0 0 0 26 10 1 6 0 0 0 10 46 1 0 0 0 0 11 28 1 0 0 0 0 11 50 1 0 0 0 0 12 28 2 0 0 0 0 13 29 2 0 0 0 0 14 51 1 0 0 0 0 19 17 1 6 0 0 0 17 29 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 31 1 0 0 0 0 19 24 1 0 0 0 0 19 32 1 0 0 0 0 20 25 1 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 23 26 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 26 27 1 0 0 0 0 26 39 1 0 0 0 0 27 28 1 1 0 0 0 27 40 1 0 0 0 0 29 30 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 M END $$$$ DR0318 Cibenzoline -OEChem-05042004032D 38 41 0 1 0 0 0 0 0999 V2000 6.5686 -0.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3776 0.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0981 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5468 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0468 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4376 -0.0989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5730 1.7646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6231 1.7646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1079 -1.4094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3552 -1.7921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1132 -1.4546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5484 -0.7008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4616 0.1243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 1 24 1 0 0 0 0 2 8 2 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 9 15 1 0 0 0 0 9 25 1 0 0 0 0 10 16 1 0 0 0 0 10 26 1 0 0 0 0 11 17 2 0 0 0 0 11 27 1 0 0 0 0 12 18 2 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 19 2 0 0 0 0 15 33 1 0 0 0 0 16 20 2 0 0 0 0 16 34 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 M END $$$$ DR0319 Ciclesonide -OEChem-05042004272D 83 88 0 1 0 0 0 0 0999 V2000 9.0594 -0.5867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4073 -2.0478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4739 2.6871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8428 1.2362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4376 0.7147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.3314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6825 -0.4896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3399 0.1871 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4739 -0.3129 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6079 0.1871 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0770 -0.4800 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6079 1.1871 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6718 -1.3878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6831 -1.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3399 1.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4739 1.6871 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7140 1.7217 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7140 -0.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9827 0.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2632 -1.5537 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7722 0.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 0.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5838 2.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1763 -1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7390 2.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7423 -0.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 1.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2800 -2.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9859 -1.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 3.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 2.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1932 -3.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8991 -1.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0027 -2.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4077 0.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1030 1.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0731 0.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8282 2.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7869 -0.8135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6144 -0.6629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3440 0.7621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3271 -2.1648 0.0000 H 0 0 0 0 0 0 0 0 0 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0 0 39100 1 0 0 0 0 39101 1 0 0 0 0 39102 1 0 0 0 0 40103 1 0 0 0 0 40104 1 0 0 0 0 40105 1 0 0 0 0 41 52 1 0 0 0 0 41 53 1 0 0 0 0 41106 1 0 0 0 0 42107 1 0 0 0 0 42108 1 0 0 0 0 42109 1 0 0 0 0 43110 1 0 0 0 0 43111 1 0 0 0 0 43112 1 0 0 0 0 44113 1 0 0 0 0 44114 1 0 0 0 0 44115 1 0 0 0 0 45116 1 0 0 0 0 45117 1 0 0 0 0 45118 1 0 0 0 0 46119 1 0 0 0 0 46120 1 0 0 0 0 46121 1 0 0 0 0 47122 1 0 0 0 0 47123 1 0 0 0 0 47124 1 0 0 0 0 48 61 1 1 0 0 0 48 64 1 0 0 0 0 48126 1 0 0 0 0 49 57 1 1 0 0 0 49 62 1 0 0 0 0 49128 1 0 0 0 0 50 59 1 0 0 0 0 51 58 1 1 0 0 0 51 67 1 0 0 0 0 51129 1 0 0 0 0 52131 1 0 0 0 0 52132 1 0 0 0 0 52133 1 0 0 0 0 53134 1 0 0 0 0 53135 1 0 0 0 0 53136 1 0 0 0 0 54 60 1 1 0 0 0 54 66 1 0 0 0 0 54130 1 0 0 0 0 55 74 2 0 0 0 0 55137 1 0 0 0 0 56138 1 0 0 0 0 56139 1 0 0 0 0 56140 1 0 0 0 0 57 69 1 0 0 0 0 57 70 1 0 0 0 0 57141 1 0 0 0 0 58 63 1 0 0 0 0 58142 1 0 0 0 0 58143 1 0 0 0 0 59 73 1 6 0 0 0 59144 1 0 0 0 0 60 65 1 0 0 0 0 60145 1 0 0 0 0 60146 1 0 0 0 0 61 76 1 0 0 0 0 61147 1 0 0 0 0 61148 1 0 0 0 0 63 77 1 0 0 0 0 63 78 1 0 0 0 0 63149 1 0 0 0 0 65 80 1 0 0 0 0 65 81 1 0 0 0 0 65150 1 0 0 0 0 68 71 1 0 0 0 0 68152 1 0 0 0 0 68153 1 0 0 0 0 69155 1 0 0 0 0 69156 1 0 0 0 0 69157 1 0 0 0 0 70158 1 0 0 0 0 70159 1 0 0 0 0 70160 1 0 0 0 0 72 79 1 0 0 0 0 72 84 1 1 0 0 0 72161 1 0 0 0 0 73162 1 0 0 0 0 73163 1 0 0 0 0 73164 1 0 0 0 0 74 85 1 0 0 0 0 74165 1 0 0 0 0 75166 1 0 0 0 0 75167 1 0 0 0 0 75168 1 0 0 0 0 76169 1 0 0 0 0 76170 1 0 0 0 0 76171 1 0 0 0 0 77173 1 0 0 0 0 77174 1 0 0 0 0 77175 1 0 0 0 0 78176 1 0 0 0 0 78177 1 0 0 0 0 78178 1 0 0 0 0 80179 1 0 0 0 0 80180 1 0 0 0 0 80181 1 0 0 0 0 81182 1 0 0 0 0 81183 1 0 0 0 0 81184 1 0 0 0 0 82185 1 0 0 0 0 82186 1 0 0 0 0 82187 1 0 0 0 0 83188 1 0 0 0 0 83189 1 0 0 0 0 83190 1 0 0 0 0 84191 1 0 0 0 0 84192 1 0 0 0 0 84193 1 0 0 0 0 85194 1 0 0 0 0 85195 1 0 0 0 0 85196 1 0 0 0 0 M END $$$$ DR0322 ADD-3878 -OEChem-05042004032D 46 48 0 1 0 0 0 0 0999 V2000 5.5116 2.5749 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9595 4.6453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1753 3.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 4.1840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -3.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -3.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.9816 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 0.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 3.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 3.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8911 -3.4859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8911 -4.2829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4486 -2.8063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7584 -2.4078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2834 -4.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9737 -5.3610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8410 -4.2829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8410 -3.4859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7584 -5.3610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4486 -4.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.4358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.1261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.9814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.2084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.0553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.0642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.3739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6305 2.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.2916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.2916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9329 4.7504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 23 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 22 2 0 0 0 0 4 23 2 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 20 1 0 0 0 0 15 39 1 0 0 0 0 16 21 2 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 22 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 M END $$$$ DR0323 FRC-8653 -OEChem-05042004162D 64 66 0 1 0 0 0 0 0999 V2000 12.3923 -1.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.3100 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 12.3923 1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.3100 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.7942 -0.6900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.6603 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -3.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -3.0000 0.0000 H 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 25 1 0 0 0 0 2 19 1 0 0 0 0 2 26 1 0 0 0 0 3 17 2 0 0 0 0 4 19 2 0 0 0 0 5 27 1 0 0 0 0 5 31 1 0 0 0 0 6 9 1 0 0 0 0 7 9 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 38 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 12 15 2 0 0 0 0 12 19 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 39 1 0 0 0 0 18 23 2 0 0 0 0 18 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 28 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 34 1 0 0 0 0 32 60 1 0 0 0 0 33 35 2 0 0 0 0 33 61 1 0 0 0 0 34 36 2 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 M CHG 2 6 -1 9 1 M END $$$$ DR0324 Cilostazol -OEChem-05042004032D 54 57 0 0 0 0 0 0 0999 V2000 7.9160 1.8927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1782 -0.1315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4756 0.4153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 0.2111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6720 1.8196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4461 -0.1315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2162 -0.2567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0045 -1.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1684 0.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7450 -1.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9090 -0.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6973 -1.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5840 1.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4519 1.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3160 1.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1840 1.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0480 1.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5801 1.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4461 1.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5801 0.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3121 1.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7801 1.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6861 1.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3121 0.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6861 -0.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7801 0.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6258 -0.4460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4305 -0.9996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6739 -1.7586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6584 0.4285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8794 0.5972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2550 -2.2859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0340 -2.4546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4829 -0.8578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2395 -0.0988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7812 -2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3168 -1.6247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8523 2.3794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0552 2.3825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9156 0.9293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7127 0.9262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5843 2.3728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7872 2.3758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6477 0.9226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4447 0.9196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8446 2.3435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0476 2.3435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9227 1.2609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5242 1.9512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6933 2.5232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4461 -0.7515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6933 -0.7861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2443 0.0357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 23 1 0 0 0 0 2 25 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 5 14 2 0 0 0 0 7 21 1 0 0 0 0 7 25 1 0 0 0 0 7 52 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 24 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 26 1 0 0 0 0 22 25 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 51 1 0 0 0 0 26 27 2 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 M END $$$$ DR0326 Cinacalcet hydrochloride -OEChem-05042003572D 50 51 0 1 0 0 0 0 0999 V2000 10.0837 5.0754 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4030 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 6.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 7.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0010 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6270 7.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6270 10.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5331 8.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5331 9.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 6.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2131 4.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6116 5.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5244 4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4231 5.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2700 6.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0431 7.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 8.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6199 7.3454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 10.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 9.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6199 10.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 8.1671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 9.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0837 5.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 50 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 27 1 0 0 0 0 6 5 1 1 0 0 0 5 7 1 0 0 0 0 5 33 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 15 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 17 1 0 0 0 0 13 20 2 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 15 19 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 23 1 0 0 0 0 19 43 1 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 21 25 2 0 0 0 0 21 45 1 0 0 0 0 22 24 2 0 0 0 0 22 46 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 M END $$$$ DR0329 Cinnarizine -OEChem-05042003572D 56 59 0 0 0 0 0 0 0999 V2000 4.5981 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 6 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 7 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 11 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 20 2 0 0 0 0 11 40 1 0 0 0 0 12 16 1 0 0 0 0 12 41 1 0 0 0 0 13 17 1 0 0 0 0 13 42 1 0 0 0 0 14 18 2 0 0 0 0 14 43 1 0 0 0 0 15 19 2 0 0 0 0 15 44 1 0 0 0 0 16 21 2 0 0 0 0 16 45 1 0 0 0 0 17 22 2 0 0 0 0 17 46 1 0 0 0 0 18 21 1 0 0 0 0 18 47 1 0 0 0 0 19 22 1 0 0 0 0 19 48 1 0 0 0 0 20 23 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 25 27 2 0 0 0 0 25 53 1 0 0 0 0 26 28 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 M END $$$$ DR0330 Ciprofibrate -OEChem-05042004032D 32 33 0 1 0 0 0 0 0999 V2000 2.0000 2.5880 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0880 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.7780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.7780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -2.2780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.2220 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8660 3.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 0.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -0.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -2.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -1.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -2.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9649 2.0615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4486 2.8760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9737 3.6986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 1.0320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 1.0320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -0.5880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.5880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.8340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 -3.6810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -1.7220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0420 -0.8751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 -1.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 -4.0880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 7 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 18 1 0 0 0 0 4 32 1 0 0 0 0 5 18 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 11 13 2 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 M END $$$$ DR0331 Cisapride -OEChem-05042004032D 61 63 0 1 0 0 0 0 0999 V2000 6.3301 -6.0950 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 7.4050 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.4050 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 -2.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -7.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5950 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 -1.0950 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3301 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.9873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.2027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.2027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 2.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -0.5581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -5.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -7.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -7.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.0581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 6.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 6.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 32 1 0 0 0 0 3 11 1 0 0 0 0 3 19 1 0 0 0 0 4 18 1 0 0 0 0 4 23 1 0 0 0 0 5 17 2 0 0 0 0 6 21 1 0 0 0 0 6 29 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 8 43 1 0 0 0 0 9 26 1 0 0 0 0 9 55 1 0 0 0 0 9 56 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 20 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 27 30 1 0 0 0 0 27 53 1 0 0 0 0 28 31 2 0 0 0 0 28 54 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 32 2 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 M END $$$$ DR0332 Cisplatin -OEChem-05042004102D 11 8 0 0 0 0 0 0 0999 V2000 3.2690 0.1614 0.0000 Pt 0 2 0 0 0 0 0 0 0 0 0 0 3.9761 0.8685 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9761 -0.5458 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8464 -0.7450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5619 0.8685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5844 -1.3069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2844 -0.4829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4084 -1.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1235 1.3069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0003 1.3069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 M CHG 1 1 2 M END $$$$ DR0334 Citalopram hydrobromide -OEChem-05042004292D 47 48 0 1 0 0 0 0 0999 V2000 3.3252 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.6504 7.2680 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9939 4.1177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8400 7.2448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.6177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4103 4.9225 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1030 5.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2204 5.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1252 6.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4103 3.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8178 7.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 5.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1175 6.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1332 5.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 4.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 3.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9276 7.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9432 5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8404 6.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5326 8.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1696 6.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7171 5.9593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1257 6.4936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5110 5.9984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1024 5.4641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1593 2.7461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9477 3.0038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4319 7.1205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8405 7.6548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 5.7377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.4977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5516 6.7567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1969 4.4838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1951 4.9277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8638 7.7066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5092 5.4338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1226 8.3870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3421 8.7864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9427 8.0059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7096 6.9185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7539 6.0428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6296 6.0872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3252 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 47 1 0 0 0 0 2 22 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 3 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 18 2 0 0 0 0 14 34 1 0 0 0 0 15 19 2 0 0 0 0 15 35 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 17 21 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 25 1 0 0 0 0 20 22 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 M END $$$$ DR0336 Clarithromycin -OEChem-05042004292D 121123 0 1 0 0 0 0 0999 V2000 5.4641 -0.9472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.9472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6322 0.8117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.9472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 -3.8132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.9472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.9472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3210 4.5188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8390 2.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.9472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 0.5528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.5528 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 0.0528 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 1.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 2.0528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -1.4472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 1.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8910 -0.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.4472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -2.4472 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9282 -2.9472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 -2.9472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0622 -2.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.4472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 3.5528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0622 3.5528 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -2.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 3.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.4472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -1.4472 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9282 3.0528 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 1.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -3.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4886 4.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3733 1.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.2572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.8628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.2572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.1354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.4452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.8628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 2.0528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 1.5528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.1728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 1.5528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4526 0.2841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4526 -0.5927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3294 -0.5927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.7572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.2572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -2.3395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -3.0298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.0672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 48103 1 0 0 0 0 48104 1 0 0 0 0 48105 1 0 0 0 0 49110 1 0 0 0 0 49111 1 0 0 0 0 49112 1 0 0 0 0 50113 1 0 0 0 0 50114 1 0 0 0 0 50115 1 0 0 0 0 51116 1 0 0 0 0 51117 1 0 0 0 0 51118 1 0 0 0 0 52119 1 0 0 0 0 52120 1 0 0 0 0 52121 1 0 0 0 0 M END $$$$ DR0338 NAB-365 -OEChem-05042004042D 35 35 0 1 0 0 0 0 0999 V2000 6.3301 2.2780 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2780 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7220 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0000 -3.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -3.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.3296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.6850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -3.8980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -3.2780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -1.5460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -1.3190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 -2.1660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.4680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 8 1 0 0 0 0 3 33 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 18 1 0 0 0 0 5 17 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 12 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 13 31 1 0 0 0 0 14 15 2 0 0 0 0 14 32 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 M END $$$$ DR0339 Clevidipine -OEChem-05042003572D 53 54 0 1 0 0 0 0 0999 V2000 11.6451 1.4836 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.8100 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1691 0.5760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.1900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.9282 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -1.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -2.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -2.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -1.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 -0.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9483 0.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -1.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -1.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 22 1 0 0 0 0 3 16 1 0 0 0 0 3 25 1 0 0 0 0 4 19 1 0 0 0 0 4 26 1 0 0 0 0 5 16 2 0 0 0 0 6 19 2 0 0 0 0 7 25 1 0 0 0 0 7 29 1 0 0 0 0 8 29 2 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 12 19 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 39 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 30 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 M END $$$$ DR0340 Clindamycin -OEChem-05042004122D 60 61 0 1 0 0 0 0 0999 V2000 2.8940 -1.6302 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0902 -1.6302 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3582 -1.6302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -3.6302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3582 -4.6302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0902 -3.6302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -0.6302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 1.4576 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.6261 -0.6302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 2.4086 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7601 0.8698 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5691 1.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 2.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 -2.1302 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6261 -1.6302 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4921 -3.1302 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8479 3.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3582 -3.6302 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7601 -0.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2242 -3.1302 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2242 -2.1302 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7601 -2.1302 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 1.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4411 4.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 4.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0902 -0.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8724 2.3116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2076 0.5883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8791 0.9206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1355 1.7098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 3.0252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 2.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2282 -2.5552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -1.3202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9552 -2.8202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2786 2.7717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3619 3.5644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8212 -3.9402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2242 -3.7502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -0.3202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2242 -1.5102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2231 -2.4402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 1.7382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 0.9570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 0.5589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0104 4.5772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 3.7845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1401 -3.1302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.7502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 -3.1302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -4.2502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8951 -4.9402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5305 4.5758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3933 5.4418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5273 5.3046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6271 -3.3202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7102 -0.6302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0902 -0.0102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4702 -0.6302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22 1 1 6 0 0 0 21 2 1 6 0 0 0 2 27 1 0 0 0 0 3 14 1 0 0 0 0 3 21 1 0 0 0 0 16 4 1 1 0 0 0 4 52 1 0 0 0 0 18 5 1 1 0 0 0 5 53 1 0 0 0 0 20 6 1 6 0 0 0 6 57 1 0 0 0 0 7 19 2 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 23 1 0 0 0 0 15 9 1 1 0 0 0 9 19 1 0 0 0 0 9 41 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 6 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 1 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 6 0 0 0 15 22 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 17 24 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 42 1 0 0 0 0 22 25 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 M END $$$$ DR0341 Clioquinol -OEChem-05042004042D 18 19 0 0 0 0 0 0 0999 V2000 2.0000 -0.8450 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.1550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -0.8797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 1.8096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 0.9879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 -0.6779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 8 1 0 0 0 0 3 7 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 13 2 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 M END $$$$ DR0342 Clobazam -OEChem-05042004042D 34 36 0 0 0 0 0 0 0999 V2000 7.0444 0.0492 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5984 0.1486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5984 -2.0984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 -0.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 -1.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1896 -0.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6235 -0.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6235 -1.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8209 1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2742 0.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2742 -2.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8209 -3.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1803 -0.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1803 -1.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7765 1.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0879 1.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9990 2.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3104 2.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2660 3.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 -0.5884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 -1.3615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2670 0.6797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2670 -2.6296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2165 -3.2113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9589 -3.6778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4254 -2.9354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7160 -1.8078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2310 0.9965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4954 1.6209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5915 2.5759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8559 3.2003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4039 3.6778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 9 2 0 0 0 0 3 10 2 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 15 2 0 0 0 0 12 24 1 0 0 0 0 13 16 2 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 16 29 1 0 0 0 0 17 19 1 0 0 0 0 17 30 1 0 0 0 0 18 20 2 0 0 0 0 18 31 1 0 0 0 0 19 21 2 0 0 0 0 19 32 1 0 0 0 0 20 21 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 M END $$$$ DR0344 Clobetasol propionate -OEChem-05042004062D 64 67 0 1 0 0 0 0 0999 V2000 10.8722 1.1660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0182 -0.1371 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0319 1.3532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 0.5968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5576 1.9008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1931 2.6383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.0968 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -0.9032 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -1.4032 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -0.9032 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 0.4016 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 -1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 0.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 -0.4032 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6610 0.0968 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7510 -1.4100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5431 -2.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -2.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 0.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -0.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4163 -0.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -3.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -1.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2415 2.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -2.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4996 3.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5480 2.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.7484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -1.8225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.7748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -1.5171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.0718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.0718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2046 -0.9555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.7168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -2.3292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.0968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.7168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.0968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -3.4484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -3.4453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -1.0232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5429 -0.4032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 0.2168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0005 -0.2602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2087 0.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8320 -0.6753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 -0.2261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 1.2168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.6213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7146 0.0662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5074 0.1482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -1.0577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9888 3.3822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2094 3.5493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3574 3.2840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9580 2.5034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7385 2.1040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 11 2 1 6 0 0 0 12 3 1 6 0 0 0 3 29 1 0 0 0 0 16 4 1 1 0 0 0 4 55 1 0 0 0 0 5 22 2 0 0 0 0 6 29 2 0 0 0 0 7 30 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 1 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 6 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 34 1 1 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 23 1 1 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 24 1 1 0 0 0 17 25 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 26 2 0 0 0 0 22 27 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 28 2 0 0 0 0 25 54 1 0 0 0 0 26 30 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 30 1 0 0 0 0 28 59 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 M END $$$$ DR0345 GTPL-9088 -OEChem-05042004272D 54 57 0 1 0 0 0 0 0999 V2000 9.8566 2.7852 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0182 0.0790 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0319 1.5693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 0.8130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.7958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.3130 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -0.6870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -1.1870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 0.6177 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -0.6870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 -0.1870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 0.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -1.1939 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5431 -2.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -2.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 1.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -0.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4163 -0.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0465 2.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -1.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -2.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.5322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -1.6063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.5586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -1.3010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2046 -0.7393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.2879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.2879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -2.8089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -2.1130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -3.2322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -3.2292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -0.8070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5429 -0.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 0.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4476 2.0293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0005 -0.0440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2087 0.3327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8320 -0.4591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 -0.0099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.4052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7757 2.7565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4502 2.0289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -0.8415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 11 2 1 6 0 0 0 10 3 1 6 0 0 0 3 46 1 0 0 0 0 4 17 2 0 0 0 0 5 21 2 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 1 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 6 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 30 1 1 0 0 0 10 13 1 0 0 0 0 10 21 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 22 1 1 0 0 0 13 33 1 0 0 0 0 14 17 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 20 1 0 0 0 0 15 23 1 1 0 0 0 15 24 1 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 27 2 0 0 0 0 24 50 1 0 0 0 0 25 28 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 M END $$$$ DR0346 Clofazimine -OEChem-05042004042D 55 59 0 0 0 0 0 0 0999 V2000 4.6660 5.0121 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.1807 -5.0121 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.0121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.9879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -1.0121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 1.0362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 1.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 0.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -0.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -1.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1923 2.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 2.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1923 -2.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0564 2.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3244 2.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 3.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 3.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 4.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0564 -2.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3244 -2.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0525 -3.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3205 -3.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1846 -4.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 1.6667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -1.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 1.6667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6566 1.7241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7343 -0.7042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2631 2.2021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 2.2021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.8449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.8208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3685 2.0038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5921 2.8516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7443 3.0753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6323 3.0710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7862 2.8408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0164 1.9947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2631 3.8221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 3.8221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5945 -2.2075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7886 -2.1967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5883 -3.8275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7824 -3.8167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 33 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 15 1 0 0 0 0 4 8 2 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 23 1 0 0 0 0 5 39 1 0 0 0 0 6 11 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 16 2 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 12 18 2 0 0 0 0 13 14 2 0 0 0 0 14 35 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 36 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 17 37 1 0 0 0 0 18 22 1 0 0 0 0 18 38 1 0 0 0 0 19 26 1 0 0 0 0 19 40 1 0 0 0 0 20 27 2 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 28 2 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 29 31 1 0 0 0 0 29 52 1 0 0 0 0 30 32 2 0 0 0 0 30 53 1 0 0 0 0 31 33 2 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 M END $$$$ DR0347 Clofibrate -OEChem-05042004042D 31 31 0 0 0 0 0 0 0999 V2000 2.8660 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 1.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9220 2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 1.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -0.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5420 -0.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 0.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 12 14 2 0 0 0 0 12 26 1 0 0 0 0 13 16 2 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END $$$$ DR0348 WY-1485 -OEChem-05042003522D 17 17 0 0 0 0 0 0 0999 V2000 2.0000 -1.6781 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9190 -0.6697 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4190 0.8691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 -0.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1100 -0.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4190 0.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -1.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8313 1.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7281 -0.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0727 0.2230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5394 -0.3693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0373 -1.9831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5707 -1.3908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3328 2.0426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4668 2.1797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3297 1.3137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3177 -0.2735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 3 6 1 0 0 0 0 3 9 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 M END $$$$ DR0350 Clomipramine hydrochloride -OEChem-05042004262D 47 48 0 0 0 0 0 0 0999 V2000 0.0931 3.9501 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9747 9.4498 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4747 4.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2068 1.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4747 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5738 5.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3757 5.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9747 6.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9748 6.8106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3513 6.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5982 6.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3407 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8212 4.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1283 4.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3608 6.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5887 6.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8235 4.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1259 4.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5917 5.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3578 5.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2068 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0728 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8642 3.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2627 3.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1127 7.4151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4162 7.0797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5334 7.0797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8368 7.4151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9513 3.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5528 3.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7302 2.2277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1287 1.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9662 3.7309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9833 3.7309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2298 6.9572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7197 6.9572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5788 4.2096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.8336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9495 5.8336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5868 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2068 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8268 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3828 1.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6097 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7628 2.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9748 9.4498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 47 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 13 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 10 2 0 0 0 0 6 14 1 0 0 0 0 7 11 1 0 0 0 0 7 15 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 18 2 0 0 0 0 14 34 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 20 2 0 0 0 0 16 36 1 0 0 0 0 17 21 1 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 M END $$$$ DR0351 Clonazepam -OEChem-05042004042D 32 34 0 0 0 0 0 0 0999 V2000 5.5096 0.5528 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9123 -0.6327 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.0405 0.8640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5984 -2.2836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6235 -0.2592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0444 -0.1360 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.3802 -0.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 -1.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5984 -0.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8209 0.9383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2742 -0.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2742 -2.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1896 -1.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1803 -0.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6235 -2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1803 -1.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7765 1.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0879 1.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9990 2.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3104 2.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2660 2.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2670 0.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7364 -2.8881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2670 -2.8148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 -0.7736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 -1.5467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7160 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4954 1.4357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5915 2.3907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8559 3.0151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4039 3.4926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 16 2 0 0 0 0 3 7 1 0 0 0 0 4 7 2 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 24 1 0 0 0 0 6 10 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 18 1 0 0 0 0 11 19 2 0 0 0 0 12 15 2 0 0 0 0 12 23 1 0 0 0 0 13 17 2 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 17 1 0 0 0 0 17 28 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 29 1 0 0 0 0 20 22 1 0 0 0 0 20 30 1 0 0 0 0 21 22 2 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 M CHG 2 3 -1 7 1 M END $$$$ DR0352 Clonidine -OEChem-05042004042D 23 24 0 0 0 0 0 0 0999 V2000 2.0000 -0.4547 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4547 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 2.0398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 0.6386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 2.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 1.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2472 2.4999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4892 2.8374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5956 0.9210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6823 1.7461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2418 2.4547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.2647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.2647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.0747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 19 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 M END $$$$ DR0355 Clopidogrel bisulfate -OEChem-05042003532D 44 45 0 1 0 0 0 0 0999 V2000 1.4030 3.6200 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6793 0.8153 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9415 8.6043 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 4.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 4.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8075 9.1043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0754 8.1043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4415 9.4703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4415 7.7382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 2.1200 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.0010 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 2.6200 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8671 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6793 2.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2629 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3905 1.2277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7890 0.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2656 3.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4685 3.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 2.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4685 0.1451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2656 0.1451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8719 3.0140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8829 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8890 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6490 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3444 8.7943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5385 8.4143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 16 1 0 0 0 0 2 20 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 2 0 0 0 0 4 19 1 0 0 0 0 4 26 1 0 0 0 0 5 19 2 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 15 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 17 1 0 0 0 0 13 19 1 1 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 20 35 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 36 1 0 0 0 0 23 25 1 0 0 0 0 23 37 1 0 0 0 0 24 25 2 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 M END $$$$ DR0357 Cloranolol -OEChem-05042004252D 37 37 0 1 0 0 0 0 0999 V2000 2.0000 -1.6830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.6830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8170 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.1962 3.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.7344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.7800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 3.8539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 4.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2932 3.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2932 1.6410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1401 1.4140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 2.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 16 1 0 0 0 0 3 8 1 0 0 0 0 3 34 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 12 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 M END $$$$ DR0358 Clorazepic acid -OEChem-05042004042D 33 35 0 1 0 0 0 0 0999 V2000 8.9747 -0.1360 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9304 -2.8430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -0.2941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -2.0262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5288 -2.2836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5539 -0.2592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3106 -0.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5288 -0.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3106 -1.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 -1.1602 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7513 0.9383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5539 -2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2046 -0.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2046 -2.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1106 -0.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1106 -1.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7069 1.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0183 1.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 -1.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9294 2.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2408 2.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1964 2.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7901 -0.6352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6668 -2.8881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1974 0.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1974 -2.8148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6464 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1614 0.8113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4258 1.4357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5219 2.3907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7863 3.0151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3343 3.4926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 12 2 0 0 0 0 3 19 1 0 0 0 0 3 33 1 0 0 0 0 4 19 2 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 10 23 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 13 15 2 0 0 0 0 13 25 1 0 0 0 0 14 16 2 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 16 27 1 0 0 0 0 17 20 1 0 0 0 0 17 28 1 0 0 0 0 18 21 2 0 0 0 0 18 29 1 0 0 0 0 20 22 2 0 0 0 0 20 30 1 0 0 0 0 21 22 1 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 M END $$$$ DR0359 Clorindione -OEChem-05042004272D 27 29 0 0 0 0 0 0 0999 V2000 9.2619 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -1.7552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.7552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5436 -0.5523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 12 16 1 0 0 0 0 12 22 1 0 0 0 0 13 17 2 0 0 0 0 13 23 1 0 0 0 0 14 15 2 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 18 2 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 M END $$$$ DR0360 Clotiapine -OEChem-05042003582D 41 44 0 0 0 0 0 0 0999 V2000 2.0000 -1.4271 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8374 -2.7541 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9036 0.3375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0358 2.1394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3374 -0.5635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9064 0.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4669 1.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4725 1.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0330 2.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3374 -0.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6019 3.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7139 -1.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9364 -2.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9609 -1.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7234 -1.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7384 -2.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1839 -3.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9544 -1.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1862 -2.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9514 -1.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4909 -3.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7204 -1.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4886 -2.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3095 0.2443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9681 -0.2047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9107 0.7308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9703 1.5257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0286 1.7461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9691 0.9513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6298 2.2326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9713 2.6816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1605 3.3094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3329 3.5990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0433 2.7714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5925 -0.4169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3288 -3.6432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7333 -3.1645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0824 -0.4170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3460 -3.6432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3122 -1.5405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9415 -3.1645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 13 1 0 0 0 0 2 16 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 10 2 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 20 2 0 0 0 0 15 18 2 0 0 0 0 15 35 1 0 0 0 0 16 21 2 0 0 0 0 17 19 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 19 37 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 M END $$$$ DR0361 Clotiazepam -OEChem-05042004042D 36 38 0 0 0 0 0 0 0999 V2000 5.4926 0.7454 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3220 -1.7732 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5956 -2.1006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6106 -0.0810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3693 -0.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3743 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5844 0.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9016 -0.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3140 -0.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9016 -0.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1812 -0.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6196 -1.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8021 1.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8230 -3.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4059 -1.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7562 1.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0656 1.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9738 2.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2833 2.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2374 3.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5037 0.4265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4832 -0.7457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7909 -0.3506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6946 -0.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6984 -1.3731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2192 -3.2154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9640 -3.6782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4268 -2.9334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8706 -2.1368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7186 -2.3595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9413 -1.5115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4741 1.6132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5653 2.5836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8267 3.1943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3723 3.6796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 3 13 2 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 22 1 0 0 0 0 11 16 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 33 1 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 M END $$$$ DR0362 Clotrimazole -OEChem-05042004042D 42 45 0 0 0 0 0 0 0999 V2000 3.2680 -1.7694 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.2306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.7694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -0.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 1.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1910 1.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8090 1.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -0.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 1.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 -0.9594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1900 -1.1724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -1.1724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1900 1.6335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 1.6335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6013 1.6268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3987 1.6268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1356 3.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 -2.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 -2.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8100 -1.1724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -1.1724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8100 1.6335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 1.6335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6200 0.2306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.2306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 15 2 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 17 2 0 0 0 0 9 18 1 0 0 0 0 9 26 1 0 0 0 0 10 19 1 0 0 0 0 10 27 1 0 0 0 0 11 20 1 0 0 0 0 11 28 1 0 0 0 0 12 21 2 0 0 0 0 12 29 1 0 0 0 0 13 22 2 0 0 0 0 13 30 1 0 0 0 0 14 16 2 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 23 1 0 0 0 0 17 34 1 0 0 0 0 18 23 2 0 0 0 0 18 35 1 0 0 0 0 19 24 2 0 0 0 0 19 36 1 0 0 0 0 20 25 2 0 0 0 0 20 37 1 0 0 0 0 21 24 1 0 0 0 0 21 38 1 0 0 0 0 22 25 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END $$$$ DR0363 Clozapine -OEChem-05042003552D 42 45 0 0 0 0 0 0 0999 V2000 8.7204 -1.2603 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9491 0.5044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0814 2.3063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3830 -0.3966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8830 -2.5873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9519 0.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5125 1.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5180 1.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0786 2.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3830 -0.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7595 -1.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6475 3.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9820 -2.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0065 -1.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7840 -2.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 -0.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2295 -2.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9970 -0.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2318 -2.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5365 -2.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7660 -1.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5342 -2.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3551 0.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0137 -0.0378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9563 0.8977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0159 1.6925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0742 1.9130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0146 1.1181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6754 2.3995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0168 2.8485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2061 3.4763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3785 3.7659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0889 2.9383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6380 -0.2501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8830 -3.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3744 -3.4764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 -1.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1280 -0.2501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7789 -2.9976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3916 -3.4764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9871 -2.9977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 10 2 0 0 0 0 4 14 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 5 36 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 17 2 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 20 1 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 22 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 23 42 1 0 0 0 0 M END $$$$ DR0364 Cobicistat -OEChem-05042004022D 107111 0 1 0 0 0 0 0999 V2000 9.6448 3.6239 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.5738 -1.6192 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1667 4.2820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7429 -0.0101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -3.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -0.2125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 -3.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -5.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -6.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -6.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9757 2.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1448 4.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5516 5.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5461 5.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9638 6.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7648 -0.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2429 -0.8761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.4025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -3.6874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -3.6874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -2.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -2.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.5225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.4075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -2.6299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -3.3202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.3952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.2951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.4025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -4.1048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -4.7951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.8126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.8126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 2.6798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 3.3701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.0225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.8952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 1.2049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 3.7624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 3.7624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.4025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.4025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -6.0225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -6.0225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -6.0225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -6.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 3.3701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 2.6798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -6.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -4.4025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -6.0225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 0.7506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.9775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 1.8244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -2.1874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -2.1874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1046 2.2743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9160 4.9019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6109 4.8914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1627 5.5728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4813 6.1246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4654 6.5769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5994 6.7141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4622 5.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3040 0.1969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8595 -0.9409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 2 50 1 0 0 0 0 2 54 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 24 2 0 0 0 0 5 34 1 0 0 0 0 5 46 1 0 0 0 0 6 33 2 0 0 0 0 7 34 2 0 0 0 0 15 8 1 6 0 0 0 8 24 1 0 0 0 0 8 68 1 0 0 0 0 9 22 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 18 10 1 1 0 0 0 10 34 1 0 0 0 0 10 75 1 0 0 0 0 19 11 1 6 0 0 0 11 33 1 0 0 0 0 11 80 1 0 0 0 0 12 33 1 0 0 0 0 12 42 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 48 2 0 0 0 0 14 53 1 0 0 0 0 14 54 2 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 15 55 1 0 0 0 0 16 17 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 17 18 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 18 23 1 0 0 0 0 18 60 1 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 19 61 1 0 0 0 0 20 27 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 21 22 1 0 0 0 0 21 64 1 0 0 0 0 21 65 1 0 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 23 30 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 25 28 1 0 0 0 0 25 71 1 0 0 0 0 25 72 1 0 0 0 0 26 29 1 0 0 0 0 26 73 1 0 0 0 0 26 74 1 0 0 0 0 27 31 2 0 0 0 0 27 32 1 0 0 0 0 28 76 1 0 0 0 0 28 77 1 0 0 0 0 29 78 1 0 0 0 0 29 79 1 0 0 0 0 30 35 2 0 0 0 0 30 36 1 0 0 0 0 31 37 1 0 0 0 0 31 81 1 0 0 0 0 32 38 2 0 0 0 0 32 82 1 0 0 0 0 35 40 1 0 0 0 0 35 83 1 0 0 0 0 36 41 2 0 0 0 0 36 84 1 0 0 0 0 37 39 2 0 0 0 0 37 85 1 0 0 0 0 38 39 1 0 0 0 0 38 86 1 0 0 0 0 39 87 1 0 0 0 0 40 43 2 0 0 0 0 40 90 1 0 0 0 0 41 43 1 0 0 0 0 41 91 1 0 0 0 0 42 45 1 0 0 0 0 42 88 1 0 0 0 0 42 89 1 0 0 0 0 43 92 1 0 0 0 0 44 93 1 0 0 0 0 44 94 1 0 0 0 0 44 95 1 0 0 0 0 45 47 2 0 0 0 0 46 50 1 0 0 0 0 46 96 1 0 0 0 0 46 97 1 0 0 0 0 47 98 1 0 0 0 0 48 49 1 0 0 0 0 49 51 1 0 0 0 0 49 52 1 0 0 0 0 49 99 1 0 0 0 0 50 53 2 0 0 0 0 51100 1 0 0 0 0 51101 1 0 0 0 0 51102 1 0 0 0 0 52103 1 0 0 0 0 52104 1 0 0 0 0 52105 1 0 0 0 0 53106 1 0 0 0 0 54107 1 0 0 0 0 M END $$$$ DR0365 Cocaine -OEChem-05042004122D 43 45 0 1 0 0 0 0 0999 V2000 5.5851 -0.3586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5407 -2.1051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2717 -2.0446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9927 1.2690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0971 2.2384 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.5749 0.2899 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8337 1.2558 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3538 -0.5758 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9738 -0.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2326 0.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8004 0.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5248 -0.0166 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5971 3.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3888 -1.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8191 0.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5756 -3.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8794 -0.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 0.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7057 -1.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1736 0.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7660 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3549 -0.5311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0537 2.0769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8116 -0.8763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7789 -0.8075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5678 -0.3967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8266 0.5692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4276 1.3356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7954 1.5647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1861 1.0285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4493 -0.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1340 3.4145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2871 3.6414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0601 2.7945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9560 -3.1261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5972 -3.7241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1952 -3.0828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2210 1.1955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1807 -1.4412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6987 0.6415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6584 -1.9952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 -0.9539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 1 0 0 0 1 15 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 14 2 0 0 0 0 4 15 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 23 1 1 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 24 1 6 0 0 0 8 12 1 0 0 0 0 8 14 1 1 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 15 17 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 M END $$$$ DR0366 Codeine -OEChem-05042004172D 43 47 0 1 0 0 0 0 0999 V2000 2.2314 -0.1372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1607 -1.1411 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.6897 -0.6655 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5133 -1.1411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3370 -0.6655 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -1.1411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2392 0.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 0.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3370 0.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5918 0.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 0.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0922 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5133 -2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 -2.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8418 -1.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 1.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 2.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0597 -1.7922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6284 -1.4640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0496 -1.3775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3760 0.6366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6795 0.2987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9476 0.1779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5490 0.8681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1840 0.2157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4989 0.6449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 -2.4021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 -3.1877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3879 -2.2955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.3271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2957 -1.4509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 2.0222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 2.8077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 3.2122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.8322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 3.2122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 14 2 1 6 0 0 0 2 40 1 0 0 0 0 3 20 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 1 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 23 1 1 0 0 0 7 11 1 0 0 0 0 7 24 1 6 0 0 0 8 14 1 0 0 0 0 8 25 1 1 0 0 0 9 12 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 32 1 0 0 0 0 15 17 2 0 0 0 0 15 33 1 0 0 0 0 16 20 2 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 21 39 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 M END $$$$ DR0372 Colchicine -OEChem-05042004012D 51 53 0 1 0 0 0 0 0999 V2000 5.3788 -2.2731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0622 -3.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9077 -2.5513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2948 -0.5920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7031 1.2084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5741 4.0065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4447 2.2793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8786 1.3783 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8786 1.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5021 0.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2551 0.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2796 -0.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3786 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4776 -0.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2847 -1.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1491 -0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3686 1.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8610 -1.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1408 -2.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0793 -1.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4866 0.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8802 -1.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2697 -0.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0080 3.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2926 -3.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8863 -4.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8070 -2.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2084 1.9033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4372 1.6473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7406 1.9828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0607 0.3275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8886 1.0812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7046 -0.6764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8264 2.3256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3652 1.6361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1270 -1.7012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6097 -1.6950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6263 3.0592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6749 -3.2159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2391 -3.8871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9102 -3.3229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5351 -4.5174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3972 -4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2375 -3.4956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0781 -2.6715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3646 -1.8428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5358 -1.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4075 -1.3649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8172 -2.1401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5925 -1.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 25 1 0 0 0 0 2 19 1 0 0 0 0 2 26 1 0 0 0 0 3 20 1 0 0 0 0 3 27 1 0 0 0 0 4 23 1 0 0 0 0 4 28 1 0 0 0 0 5 21 2 0 0 0 0 6 24 2 0 0 0 0 8 7 1 1 0 0 0 7 24 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 34 1 0 0 0 0 17 21 1 0 0 0 0 17 36 1 0 0 0 0 18 22 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 M END $$$$ DR0376 Conivaptan hydrochloride -OEChem-05042004002D 66 70 0 0 0 0 0 0 0999 V2000 9.1110 6.3763 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5437 5.7873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3631 9.9932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9747 4.8116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 2.3345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6107 1.6362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7941 9.0175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5982 4.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9748 4.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3757 3.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 2.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3513 4.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5738 3.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5890 1.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5409 5.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3607 4.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8212 2.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 6.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5917 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8235 2.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0229 0.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6703 7.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1014 6.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2308 8.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2336 8.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6647 7.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9236 10.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4897 11.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3603 9.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4925 11.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9208 10.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0530 12.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4841 11.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0502 12.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 10.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0586 12.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9320 10.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0614 12.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4981 11.8699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1568 3.7608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9848 4.5145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5334 5.0806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8368 5.4160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6754 2.4167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2298 4.9581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9662 1.7318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.8346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3707 2.2106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4643 0.2896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2919 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5815 0.8276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0520 7.4861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3704 5.9055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9646 8.8246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2830 7.2440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4124 8.9712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1898 10.1114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7840 13.0305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1024 11.4499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3995 12.9095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1982 10.3356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4079 13.1337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 10.4567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7924 13.2547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8798 11.9162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1109 6.3763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 66 1 0 0 0 0 2 15 2 0 0 0 0 3 29 2 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 44 1 0 0 0 0 6 11 1 0 0 0 0 6 14 2 0 0 0 0 7 24 1 0 0 0 0 7 29 1 0 0 0 0 7 56 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 45 1 0 0 0 0 17 20 1 0 0 0 0 17 46 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 20 2 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 25 1 0 0 0 0 22 52 1 0 0 0 0 23 26 2 0 0 0 0 23 53 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 31 2 0 0 0 0 28 30 1 0 0 0 0 28 32 2 0 0 0 0 30 35 2 0 0 0 0 30 36 1 0 0 0 0 31 33 1 0 0 0 0 31 57 1 0 0 0 0 32 34 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 35 37 1 0 0 0 0 35 61 1 0 0 0 0 36 38 2 0 0 0 0 36 62 1 0 0 0 0 37 39 2 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 38 64 1 0 0 0 0 39 65 1 0 0 0 0 M END $$$$ DR0377 Conjugated estrogens -OEChem-05042004272D 165173 0 1 0 0 0 0 0999 V2000 11.4428 1.1692 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.4428 8.5458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.4428 15.9225 0.0000 S 0 0 0 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5.2778 2.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9038 0.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -3.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3958 -4.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -4.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -5.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7137 5.5126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3125 4.8239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0462 -1.2265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8346 -1.4842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5855 7.0093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1843 6.3206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2552 4.4491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0522 4.4461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 0.3022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 -0.5273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1295 3.3458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5306 4.0345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3910 1.2815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0636 7.3959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 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34 1 0 0 0 0 11 35 2 0 0 0 0 12 35 1 0 0 0 0 12 62 1 0 0 0 0 12 63 1 0 0 0 0 13 20 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 19 2 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 21 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 22 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 23 1 0 0 0 0 19 27 1 0 0 0 0 20 25 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 26 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 29 56 1 0 0 0 0 30 32 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 33 60 1 0 0 0 0 34 61 1 0 0 0 0 M END $$$$ DR0382 NSC-9705 -OEChem-05042004212D 55 58 0 1 0 0 0 0 0999 V2000 4.7950 0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9821 2.2787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9391 2.6912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -0.7208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3931 0.2792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -1.2208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -0.7208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7510 -1.2277 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 0.5839 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6610 0.2792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 -1.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -2.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 -0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -2.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 -0.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6500 1.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -1.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -2.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6285 1.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.5661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -1.6402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 -0.2958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.2541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.2541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9018 1.0232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.8992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.5925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -1.3348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -2.8427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -2.1468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.6356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.1939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.2792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.8992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.2792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -3.2661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -3.2630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 -0.1969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 -0.1816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 -0.2325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 -0.2229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -0.6063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -1.2929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 1.3992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.4390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6490 1.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2423 1.6533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5458 2.8190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 1 0 0 0 1 51 1 0 0 0 0 2 21 2 0 0 0 0 3 24 2 0 0 0 0 4 25 1 0 0 0 0 4 55 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 26 1 6 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 1 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 27 1 1 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 6 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 1 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 1 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 18 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 23 2 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 25 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 M END $$$$ DR0383 Corticotropin -OEChem-05042003572D 630641 0 1 0 0 0 0 0999 V2000 31.0586 29.2434 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.4415 5.5545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 7.6085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.3265 11.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2246 10.4428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2773 -28.4334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5217 -27.8794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 4.1085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.3915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7011 -2.1921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0378 5.2966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2031 7.4573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.1085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.3915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7906 12.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6792 -30.9334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0594 8.2821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7296 -26.9013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8816 -3.8905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1204 6.3769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0895 -2.9123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1420 9.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9472 -28.4334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.1085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.9246 15.7434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3044 -23.6578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0812 -32.9334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8132 -32.9334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3068 -7.1339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3491 -29.4334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.9246 16.7434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2151 -30.9334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1239 -21.9594 0.0000 O 0 0 0 0 0 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0 0 27.5945 26.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5945 29.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1304 27.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2644 27.7434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2644 30.7434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8624 33.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9768 7.2018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1926 9.7434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 6.1085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.0569 -29.5267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.8915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8789 6.5838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6893 8.7955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4113 -29.9334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0586 12.2434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.1085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.3915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2363 -3.8394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.4238 -27.2614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5241 6.6348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.6085 0.0000 N 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16.4846 11.5256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.9636 16.0753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5182 12.2969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9246 18.7434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.5397 -20.0031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3283 -10.1195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.3887 19.7434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0586 21.2434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.2124 -17.3777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6067 -12.4359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9340 -15.0613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0586 23.2434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.2547 21.2434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.1208 19.7434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.5702 23.1502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1926 25.7434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.7393 21.5410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4605 27.7434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8624 27.2434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.1304 29.2434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.5323 28.7434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 7.6085 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1677 8.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1459 8.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6459 7.9449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3835 9.1556 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1847 6.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6926 8.2046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 7.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6926 8.2046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1357 5.9146 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0016 9.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1433 -29.9334 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.2479 -30.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 5.6085 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3436 4.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2260 -31.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7260 -30.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5421 -3.4793 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 30.1926 10.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4325 9.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2331 -4.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0586 11.2434 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2331 -4.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 6.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9241 -3.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2947 4.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9246 10.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2773 -29.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2648 -28.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7383 9.1046 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3312 4.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2159 -28.2395 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8671 -1.3915 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4932 -3.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8299 6.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5304 10.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7906 11.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5731 6.9439 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4651 7.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 5.6085 0.0000 C 0 0 0 0 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2 0 0 0 0 258539 1 0 0 0 0 259540 1 0 0 0 0 259541 1 0 0 0 0 259542 1 0 0 0 0 260263 1 0 0 0 0 261544 1 0 0 0 0 261545 1 0 0 0 0 262546 1 0 0 0 0 263269 1 0 0 0 0 263547 1 0 0 0 0 264267 2 0 0 0 0 264548 1 0 0 0 0 265267 1 0 0 0 0 265549 1 0 0 0 0 266271 1 0 0 0 0 266272 1 0 0 0 0 266551 1 0 0 0 0 267552 1 0 0 0 0 268270 1 0 0 0 0 269273 1 0 0 0 0 269553 1 0 0 0 0 269554 1 0 0 0 0 270275 1 0 0 0 0 270556 1 0 0 0 0 271276 1 0 0 0 0 271559 1 0 0 0 0 271560 1 0 0 0 0 273282 2 0 0 0 0 273283 1 0 0 0 0 274277 1 0 0 0 0 275561 1 0 0 0 0 275562 1 0 0 0 0 276288 1 0 0 0 0 276564 1 0 0 0 0 276565 1 0 0 0 0 277284 1 0 0 0 0 277566 1 0 0 0 0 279285 1 0 0 0 0 279287 1 0 0 0 0 279568 1 0 0 0 0 280281 1 0 0 0 0 280286 1 0 0 0 0 280569 1 0 0 0 0 282289 1 0 0 0 0 282570 1 0 0 0 0 283290 2 0 0 0 0 283571 1 0 0 0 0 284291 1 0 0 0 0 284572 1 0 0 0 0 284573 1 0 0 0 0 286292 1 0 0 0 0 286575 1 0 0 0 0 286576 1 0 0 0 0 287296 1 0 0 0 0 287578 1 0 0 0 0 287579 1 0 0 0 0 289294 2 0 0 0 0 289582 1 0 0 0 0 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1 0 0 0 0 0999 V2000 8.0319 1.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 1.1062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0465 2.4920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8722 1.6754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8879 0.2723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -0.3938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3931 0.6062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5271 -0.8938 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -0.3938 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 0.9109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7510 -0.9007 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 -0.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 1.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 0.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -1.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -1.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 0.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7851 1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5951 1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -1.3131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 0.0312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.2655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -1.0078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.5811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.5811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.3086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.5209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -2.5157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -1.8198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.6062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.2262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.6062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -2.9390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -2.9360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 0.1301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 0.1455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 0.0945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 0.7193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 0.1041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4476 2.3225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -0.2792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -0.9659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.1120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7146 0.5756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5074 0.6575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9586 1.3512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0973 2.2170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2315 2.3556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 6 0 0 0 1 51 1 0 0 0 0 2 17 2 0 0 0 0 3 22 2 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 26 2 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 30 1 6 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 1 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 31 1 1 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 10 32 1 6 0 0 0 11 15 1 0 0 0 0 11 22 1 0 0 0 0 12 19 1 0 0 0 0 12 21 1 0 0 0 0 12 23 1 1 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 25 2 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 27 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 M END $$$$ DR0386 Coumarin -OEChem-05042004062D 17 18 0 0 0 0 0 0 0999 V2000 4.6660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 6 10 2 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 M END $$$$ DR0387 Crizotinib -OEChem-05042003532D 52 55 0 1 0 0 0 0 0999 V2000 7.4888 3.5047 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0246 3.5047 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4888 5.5047 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6227 2.0047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8080 -2.1977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -4.9383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3080 -1.3317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4888 -0.4953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3548 1.0047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 -3.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 -3.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 -3.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -4.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7861 -1.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8907 -0.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9771 -0.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7567 -0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7567 0.5047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6227 -0.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6227 1.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7567 2.5047 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4888 0.5047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7567 3.5047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8907 2.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6227 4.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8907 4.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6227 5.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8907 5.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7567 5.5047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0368 -2.6096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5030 -4.2670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4197 -3.4743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 -2.5973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8052 -3.0658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5391 -5.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1839 -4.9838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 -3.7826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5693 -4.5753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 -5.5047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2469 -2.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8482 0.0179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2198 0.8147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6227 -1.6153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7567 1.8847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5807 2.5417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3537 1.6947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2007 1.4678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3537 5.3147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8917 0.6947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3548 1.6247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7567 6.1247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 4 21 1 0 0 0 0 22 4 1 6 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 40 1 0 0 0 0 7 17 2 0 0 0 0 8 20 2 0 0 0 0 8 23 1 0 0 0 0 9 23 1 0 0 0 0 9 50 1 0 0 0 0 9 51 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 2 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 30 2 0 0 0 0 29 49 1 0 0 0 0 30 52 1 0 0 0 0 M END $$$$ DR0388 Cyamemazine -OEChem-05042004232D 44 46 0 1 0 0 0 0 0999 V2000 4.6660 -2.9827 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 2.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0602 -0.4552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.5173 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6660 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0680 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -2.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -0.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2766 -0.0903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8781 0.5999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4106 1.4097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0121 2.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6240 0.5543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 -0.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2440 -0.5196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -0.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -0.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5540 3.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3140 3.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7580 2.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 1.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3780 0.9804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -2.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 7 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 23 3 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 13 32 1 0 0 0 0 14 20 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 21 2 0 0 0 0 17 40 1 0 0 0 0 18 22 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 M END $$$$ DR0389 BS-572 -OEChem-05042004042D 44 45 0 1 0 0 0 0 0999 V2000 4.2690 0.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.3170 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1350 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.3170 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0010 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.6830 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4030 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4776 2.2093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0791 2.8996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 1.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9230 2.8996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5244 2.2093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 0.3420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 0.3420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0380 3.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8110 4.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0380 3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1910 4.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 3.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4231 0.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 0.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0431 1.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 13 2 0 0 0 0 3 14 1 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 17 19 2 0 0 0 0 17 41 1 0 0 0 0 18 20 2 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 M END $$$$ DR0390 Cyclobenzaprine -OEChem-05042004042D 42 44 0 0 0 0 0 0 0999 V2000 3.1509 -2.0953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8830 0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9820 1.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7840 1.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0170 -0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8830 -0.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0169 -1.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7595 2.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0065 2.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3830 3.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3830 3.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2295 0.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5365 0.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 2.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9970 2.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2318 0.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5342 0.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7660 1.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1509 -3.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2849 -1.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8049 -0.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4064 -0.7030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4199 -0.4053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2290 -2.1779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6275 -1.4877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1140 3.6539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6520 3.6539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3744 0.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3916 0.0155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6380 3.2418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1280 3.2418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7789 0.4943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9871 0.4942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 2.1183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3578 2.1182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5309 -3.0953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1509 -3.7153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7709 -3.0953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5949 -1.0584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7480 -1.2853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9749 -2.1322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 3 8 1 0 0 0 0 3 12 2 0 0 0 0 4 9 1 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 10 11 2 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 16 1 0 0 0 0 12 29 1 0 0 0 0 13 17 1 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 14 31 1 0 0 0 0 15 19 1 0 0 0 0 15 32 1 0 0 0 0 16 18 2 0 0 0 0 16 33 1 0 0 0 0 17 19 2 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 M END $$$$ DR0391 Cyclophosphamide -OEChem-05042004042D 29 29 0 1 0 0 0 0 0999 V2000 5.0000 -2.7320 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.7321 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 5.8660 1.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.1340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 1.2320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 2.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 2.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 2.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9219 2.8147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 2.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3985 3.2070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6015 3.2070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 0.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4766 2.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0781 2.8147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4750 -1.3985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4750 -0.6015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 0.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 0.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 -1.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 -2.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 -1.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 -1.2120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 M END $$$$ DR0395 Cyproheptadine -OEChem-05042004042D 43 46 0 0 0 0 0 0 0999 V2000 4.8830 -2.0953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8830 -0.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7490 -0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0170 -0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7490 -1.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0169 -1.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8830 0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9820 1.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7840 1.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8830 -3.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7595 2.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0065 2.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2295 0.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5365 0.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3830 3.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3830 3.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 2.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9970 2.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2318 0.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5342 0.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7660 1.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3596 -0.7030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9611 -0.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8049 -0.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4064 -0.7030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9610 -2.1779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3596 -1.4877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4064 -1.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8049 -2.1779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2630 -3.0953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8830 -3.7153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5030 -3.0953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3744 0.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3916 0.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1140 3.6539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6520 3.6539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6380 3.2418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1280 3.2418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7789 0.4943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9871 0.4942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 2.1183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3578 2.1183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 2 0 0 0 0 3 5 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 6 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 13 2 0 0 0 0 9 12 1 0 0 0 0 9 14 2 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 15 1 0 0 0 0 11 17 2 0 0 0 0 12 16 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 13 34 1 0 0 0 0 14 20 1 0 0 0 0 14 35 1 0 0 0 0 15 16 2 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 21 1 0 0 0 0 17 38 1 0 0 0 0 18 22 1 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 M END $$$$ DR0396 Cyproterone acetate -OEChem-05042004322D 58 62 0 1 0 0 0 0 0999 V2000 9.5272 1.0689 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6907 0.5537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4472 -2.4762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7913 2.0100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7952 -0.9311 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9292 -0.4311 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7791 -1.9726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1292 0.5897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0352 1.1036 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9292 0.5689 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6772 -2.5004 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7708 -3.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0352 -0.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1292 -0.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3668 1.2905 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8251 2.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6612 -0.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7961 2.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9292 -1.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7952 1.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2593 0.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5792 -1.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6612 0.5689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5712 -0.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7867 2.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2021 3.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7368 0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5196 -0.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6653 -0.0061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9292 -1.9627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7280 1.5961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9357 1.4189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0994 -3.2381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1594 -3.1176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9784 -3.5989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6416 -1.4448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4398 -1.4356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5183 -0.3458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9201 -1.0356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4421 2.1788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8290 2.7375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9295 2.8382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2080 2.4291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6192 -0.8942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3922 -1.7411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2392 -1.9680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7952 1.6889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9535 0.6357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7200 -0.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5652 -0.4429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1045 -0.6218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7660 2.7572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4596 3.5787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6381 3.2722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9144 -0.5878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3850 -1.3276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1248 -0.8571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 16 2 1 6 0 0 0 2 28 1 0 0 0 0 3 23 2 0 0 0 0 4 26 2 0 0 0 0 5 28 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 6 20 1 1 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 30 1 6 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 1 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 22 1 1 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 10 32 1 6 0 0 0 11 21 1 0 0 0 0 11 33 1 1 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 12 34 1 1 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 19 1 0 0 0 0 16 26 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 24 1 0 0 0 0 18 25 2 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 24 2 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 25 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 M END $$$$ DR0397 Cysteamine -OEChem-05042004292D 52 51 0 0 0 0 0 0 0999 V2000 6.0010 -1.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7987 -0.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5957 -0.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4617 0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6647 0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7297 0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9326 0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5307 -0.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3278 -0.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 -0.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 -0.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1938 0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3967 0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2628 -0.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0598 -0.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 -0.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 -0.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9258 0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1288 0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9948 -0.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7919 -0.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5694 -0.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7963 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9494 0.9769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -0.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -0.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 19 1 0 0 0 0 2 52 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 3 47 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 M END $$$$ DR0398 Cytarabine -OEChem-05042004232D 30 31 0 1 0 0 0 0 0999 V2000 5.0298 -1.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4608 -0.9766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1330 -3.0457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3031 -2.9412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9529 0.3021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 0.3021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0868 1.8021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 3.3021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 -1.2857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7208 -2.2367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2208 -0.6979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7208 -2.2367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3086 -3.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3548 0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0868 0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3548 1.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 2.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9734 -1.7241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1085 -2.1397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6684 -0.4164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3332 -2.1397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7514 -3.3175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4795 -3.6417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 -3.6121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8179 0.4921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6676 -3.4428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8179 2.1121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6839 3.6121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7578 3.6121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 9 2 1 6 0 0 0 2 24 1 0 0 0 0 10 3 1 1 0 0 0 3 25 1 0 0 0 0 4 13 1 0 0 0 0 4 27 1 0 0 0 0 5 15 2 0 0 0 0 11 6 1 6 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 15 1 0 0 0 0 7 17 2 0 0 0 0 8 17 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 6 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 16 2 0 0 0 0 14 26 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 M END $$$$ DR0400 Dabigatran etexilate -OEChem-05042004312D 87 90 0 0 0 0 0 0 0999 V2000 15.5920 -2.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0920 -1.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 1.8358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 0.2264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0920 0.1651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5920 -0.7010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5920 1.0311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 1.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5920 1.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0920 -3.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5920 -4.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3191 2.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0920 -3.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5920 -4.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5920 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0920 0.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0920 -5.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5920 -0.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5920 1.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0920 0.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5920 -0.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5920 1.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0920 0.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0920 -1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1746 1.2431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4843 1.6417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.6511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6746 -3.0870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9843 -2.6885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0094 -4.3771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6997 -4.7756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.8411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9084 2.5937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5117 3.3757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7297 2.9790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5094 -3.5111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1997 -3.9096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1746 -3.9530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4843 -3.5545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.4234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.1137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7820 -0.3719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1746 -2.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4843 -1.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.1388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.4485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5551 -5.3411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4020 -5.5680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6289 -4.7211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2820 -1.2379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2820 1.5680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9020 -1.2379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9020 1.5680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.2789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 4.4234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 5.1137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2120 1.0311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2820 1.5680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 5.5680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 5.3411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 4.4942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 1 42 1 0 0 0 0 2 25 2 0 0 0 0 3 39 1 0 0 0 0 3 45 1 0 0 0 0 4 39 2 0 0 0 0 5 42 2 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 23 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 25 1 0 0 0 0 8 27 1 0 0 0 0 8 31 1 0 0 0 0 9 16 1 0 0 0 0 9 29 1 0 0 0 0 9 65 1 0 0 0 0 10 31 1 0 0 0 0 10 43 2 0 0 0 0 11 40 2 0 0 0 0 11 42 1 0 0 0 0 12 40 1 0 0 0 0 12 83 1 0 0 0 0 12 84 1 0 0 0 0 13 15 2 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 17 25 1 0 0 0 0 18 49 1 0 0 0 0 19 22 2 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 26 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 28 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 26 32 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 30 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 33 2 0 0 0 0 29 34 1 0 0 0 0 30 39 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 36 2 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 37 1 0 0 0 0 33 73 1 0 0 0 0 34 38 2 0 0 0 0 34 74 1 0 0 0 0 35 37 2 0 0 0 0 35 38 1 0 0 0 0 35 40 1 0 0 0 0 36 41 1 0 0 0 0 36 75 1 0 0 0 0 37 76 1 0 0 0 0 38 77 1 0 0 0 0 41 44 2 0 0 0 0 41 78 1 0 0 0 0 43 44 1 0 0 0 0 43 79 1 0 0 0 0 44 80 1 0 0 0 0 45 46 1 0 0 0 0 45 81 1 0 0 0 0 45 82 1 0 0 0 0 46 85 1 0 0 0 0 46 86 1 0 0 0 0 46 87 1 0 0 0 0 M END $$$$ DR0403 Dabrafenib mesylate -OEChem-05042004122D 64 66 0 0 0 0 0 0 0999 V2000 3.9641 9.1588 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 3.6200 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.7821 5.7247 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 6.6200 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.6200 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.6200 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7321 3.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 3.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6481 6.2247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2821 6.5907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2821 4.8587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6551 8.2078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 4.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4321 6.9206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1263 7.2807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5910 5.6335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3763 9.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 9.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7885 10.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1853 10.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5673 9.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2731 8.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2242 7.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9673 8.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9184 8.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3831 6.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9161 5.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2901 11.1413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4241 11.2785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2869 10.4124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5498 10.0541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6869 10.9201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8209 11.0572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2029 9.8817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0657 9.0157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9317 8.8785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 6.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1951 4.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8384 9.1744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3791 8.6737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1807 5.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1303 5.2186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6061 5.7616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3791 4.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2261 4.6878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1850 5.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 23 1 0 0 0 0 2 7 2 0 0 0 0 2 8 2 0 0 0 0 2 13 1 0 0 0 0 2 32 1 0 0 0 0 3 9 1 0 0 0 0 3 10 2 0 0 0 0 3 11 2 0 0 0 0 3 40 1 0 0 0 0 4 26 1 0 0 0 0 5 35 1 0 0 0 0 6 36 1 0 0 0 0 9 64 1 0 0 0 0 12 18 2 0 0 0 0 12 22 1 0 0 0 0 13 27 1 0 0 0 0 13 53 1 0 0 0 0 14 25 2 0 0 0 0 14 34 1 0 0 0 0 15 33 1 0 0 0 0 15 34 2 0 0 0 0 16 34 1 0 0 0 0 16 59 1 0 0 0 0 16 60 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 24 28 1 0 0 0 0 25 31 1 0 0 0 0 26 27 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 31 33 2 0 0 0 0 31 54 1 0 0 0 0 32 35 2 0 0 0 0 32 36 1 0 0 0 0 33 55 1 0 0 0 0 35 37 1 0 0 0 0 36 38 2 0 0 0 0 37 39 2 0 0 0 0 37 56 1 0 0 0 0 38 39 1 0 0 0 0 38 57 1 0 0 0 0 39 58 1 0 0 0 0 40 61 1 0 0 0 0 40 62 1 0 0 0 0 40 63 1 0 0 0 0 M END $$$$ DR0404 Dacarbazine -OEChem-05042003552D 23 23 0 0 0 0 0 0 0999 V2000 2.0544 -0.9870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5576 -1.9349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2888 2.1356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0576 -0.3960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4699 0.4130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8766 1.3265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 -2.6342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7486 -1.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0576 -0.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 -1.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7976 -1.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6955 3.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2943 2.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5576 -2.5549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9563 -1.5387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2619 2.7969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9477 3.6155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1291 3.3013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2295 2.6476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6777 1.9662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3591 1.4144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0504 -3.0491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 7 11 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 M END $$$$ DR0406 Daclatasvir dihydrochloride -OEChem-05042004022D 108111 0 1 0 0 0 0 0999 V2000 0.0000 11.0169 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 11.0169 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.2200 4.8281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3892 17.7057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7948 1.5846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8144 20.9491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1006 1.2245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5086 21.3092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5258 4.4680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0834 18.0658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4956 7.1791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1136 15.3546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8046 6.2280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8046 16.3057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6358 2.8718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9733 19.6620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2168 5.4190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3924 17.1147 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2168 5.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3924 17.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9078 4.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7014 18.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7168 3.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8924 18.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8046 6.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8046 16.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4769 4.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1323 18.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6848 3.1808 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9244 19.3529 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9416 2.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6675 20.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3046 7.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3046 14.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1496 1.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9906 2.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4596 21.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6186 19.7131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1136 7.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4956 15.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3046 8.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3046 13.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8438 1.8936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7654 20.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1706 9.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4386 13.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4386 9.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1706 13.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3046 10.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3046 11.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1706 10.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4386 12.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4386 10.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1706 12.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0027 0.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6064 21.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0563 5.2860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7783 16.3574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2816 6.0356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6104 5.5479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3276 16.4981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9988 16.9858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3414 4.7201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5978 3.9310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2678 17.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0114 18.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3019 3.4194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1317 3.4194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3072 19.1143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4775 19.1143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1455 3.5956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4636 18.9381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5313 2.3201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0779 20.2137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9059 7.3707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7033 15.1631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0966 3.2866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5126 19.2471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5431 1.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2785 0.9271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7560 1.6624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1822 3.4103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4009 3.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7990 2.2310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0661 21.1291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3307 21.6067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8532 20.8713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4270 19.1234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2082 19.5215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8102 20.3027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7033 7.3707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9059 15.1631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7075 8.9569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9016 13.5769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9016 8.9569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7075 13.5769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7075 10.5769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9016 11.9569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9016 10.5769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7075 11.9569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3963 0.4775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1316 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6092 0.7354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2129 22.0562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4776 22.5337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 21.7984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 11.0169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 11.0169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1107 1 0 0 0 0 2108 1 0 0 0 0 3 27 2 0 0 0 0 4 28 2 0 0 0 0 5 43 1 0 0 0 0 5 55 1 0 0 0 0 6 44 1 0 0 0 0 6 56 1 0 0 0 0 7 43 2 0 0 0 0 8 44 2 0 0 0 0 9 17 1 0 0 0 0 9 23 1 0 0 0 0 9 27 1 0 0 0 0 10 18 1 0 0 0 0 10 24 1 0 0 0 0 10 28 1 0 0 0 0 11 25 1 0 0 0 0 11 33 1 0 0 0 0 11 75 1 0 0 0 0 12 26 1 0 0 0 0 12 34 1 0 0 0 0 12 76 1 0 0 0 0 13 25 2 0 0 0 0 13 39 1 0 0 0 0 14 26 2 0 0 0 0 14 40 1 0 0 0 0 29 15 1 1 0 0 0 15 43 1 0 0 0 0 15 77 1 0 0 0 0 30 16 1 1 0 0 0 16 44 1 0 0 0 0 16 78 1 0 0 0 0 17 19 1 0 0 0 0 17 25 1 0 0 0 0 17 57 1 6 0 0 0 18 20 1 0 0 0 0 18 26 1 0 0 0 0 18 58 1 6 0 0 0 19 21 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 20 22 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 21 23 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 22 24 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 23 67 1 0 0 0 0 23 68 1 0 0 0 0 24 69 1 0 0 0 0 24 70 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 71 1 0 0 0 0 30 32 1 0 0 0 0 30 72 1 0 0 0 0 31 35 1 0 0 0 0 31 36 1 0 0 0 0 31 73 1 0 0 0 0 32 37 1 0 0 0 0 32 38 1 0 0 0 0 32 74 1 0 0 0 0 33 39 2 0 0 0 0 33 41 1 0 0 0 0 34 40 2 0 0 0 0 34 42 1 0 0 0 0 35 79 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 36 82 1 0 0 0 0 36 83 1 0 0 0 0 36 84 1 0 0 0 0 37 85 1 0 0 0 0 37 86 1 0 0 0 0 37 87 1 0 0 0 0 38 88 1 0 0 0 0 38 89 1 0 0 0 0 38 90 1 0 0 0 0 39 91 1 0 0 0 0 40 92 1 0 0 0 0 41 45 2 0 0 0 0 41 47 1 0 0 0 0 42 46 2 0 0 0 0 42 48 1 0 0 0 0 45 51 1 0 0 0 0 45 93 1 0 0 0 0 46 52 1 0 0 0 0 46 94 1 0 0 0 0 47 53 2 0 0 0 0 47 95 1 0 0 0 0 48 54 2 0 0 0 0 48 96 1 0 0 0 0 49 50 1 0 0 0 0 49 51 2 0 0 0 0 49 53 1 0 0 0 0 50 52 2 0 0 0 0 50 54 1 0 0 0 0 51 97 1 0 0 0 0 52 98 1 0 0 0 0 53 99 1 0 0 0 0 54100 1 0 0 0 0 55101 1 0 0 0 0 55102 1 0 0 0 0 55103 1 0 0 0 0 56104 1 0 0 0 0 56105 1 0 0 0 0 56106 1 0 0 0 0 M END $$$$ DR0407 Dacomitinib -OEChem-05042003532D 58 61 0 0 0 0 0 0 0999 V2000 13.2399 -3.5272 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 14.9834 -2.5473 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5426 -0.5074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5542 2.5619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4603 1.0064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5542 0.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4028 -1.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4603 2.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3913 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2746 -0.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2514 -2.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1348 -1.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1232 -2.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 2.6098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.9196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 3.0022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 3.0022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.1349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 0.4446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.9196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 2.6098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.0523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.0523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 0.0523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.0523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.0928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.0928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.1472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0021 -0.8112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9960 2.3601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8508 -2.3211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2817 0.0925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 3.5272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.1472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 3.5272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6752 -0.7336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 33 1 0 0 0 0 3 18 2 0 0 0 0 4 22 1 0 0 0 0 4 30 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 48 1 0 0 0 0 7 24 1 0 0 0 0 7 26 1 0 0 0 0 7 51 1 0 0 0 0 8 23 1 0 0 0 0 8 27 2 0 0 0 0 9 24 2 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 2 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 49 1 0 0 0 0 22 25 1 0 0 0 0 23 25 2 0 0 0 0 25 50 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 52 1 0 0 0 0 28 31 1 0 0 0 0 28 53 1 0 0 0 0 29 32 2 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 M END $$$$ DR0408 Dalfampridine -OEChem-05042003582D 13 13 0 0 0 0 0 0 0999 V2000 2.8660 1.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 M END $$$$ DR0411 Dantrolene sodium -OEChem-05042004252D 33 34 0 0 0 0 0 0 0999 V2000 2.0000 5.4043 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 4.9278 -0.3165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 4.4262 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.7281 4.4262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6028 -5.4043 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.8708 -5.4043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4680 3.1661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0558 2.3571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9680 4.7049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7368 -4.9043 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7368 -1.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7368 -0.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2368 0.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4680 3.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5458 -0.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6028 -2.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8708 -2.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2368 0.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7368 -3.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6028 -3.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8708 -3.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6490 1.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 4.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7770 4.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8615 3.0372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5328 2.5495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1355 -0.5081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1398 -2.0943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3339 -2.0943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6012 1.1361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1398 -3.7143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3339 -3.7143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0324 1.3787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 23 1 0 0 0 0 4 24 2 0 0 0 0 5 10 1 0 0 0 0 6 10 2 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 24 1 0 0 0 0 8 22 2 0 0 0 0 9 23 2 0 0 0 0 9 24 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 15 2 0 0 0 0 13 18 2 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 18 1 0 0 0 0 15 27 1 0 0 0 0 16 20 1 0 0 0 0 16 28 1 0 0 0 0 17 21 2 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 M CHG 4 1 1 3 -1 5 -1 10 1 M END $$$$ DR0412 Dapagliflozin -OEChem-05042004322D 53 55 0 1 0 0 0 0 0999 V2000 4.5981 -1.4050 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 3.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 4.5950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 2.5950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 4.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 5.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 5.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 5.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -4.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -5.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -5.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -5.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 8 3 1 1 0 0 0 3 36 1 0 0 0 0 9 4 1 6 0 0 0 4 37 1 0 0 0 0 10 5 1 6 0 0 0 5 38 1 0 0 0 0 6 14 1 0 0 0 0 6 44 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 1 0 0 0 11 32 1 0 0 0 0 12 14 1 1 0 0 0 12 33 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 18 2 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 26 2 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 M END $$$$ DR0414 Dapoxetine -OEChem-05042004272D 46 48 0 1 0 0 0 0 0999 V2000 5.4641 0.9827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 4.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 3.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.4097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.0653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 0.4827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 0.4827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 1.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 4.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 2.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 3.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 3 2 1 1 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 24 1 0 0 0 0 4 6 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 13 1 0 0 0 0 9 35 1 0 0 0 0 10 14 2 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 12 15 1 0 0 0 0 12 18 2 0 0 0 0 13 16 2 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 15 19 1 0 0 0 0 15 21 2 0 0 0 0 16 39 1 0 0 0 0 17 20 1 0 0 0 0 17 40 1 0 0 0 0 18 22 1 0 0 0 0 18 41 1 0 0 0 0 19 20 2 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 23 2 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 M END $$$$ DR0415 Dapsone -OEChem-05042004042D 29 30 0 0 0 0 0 0 0999 V2000 3.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 4 16 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 17 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 14 2 0 0 0 0 10 20 1 0 0 0 0 11 15 2 0 0 0 0 11 21 1 0 0 0 0 12 16 2 0 0 0 0 12 22 1 0 0 0 0 13 17 2 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 M END $$$$ DR0417 Darifenacin hydrobromide -OEChem-05042004112D 64 67 0 1 0 0 0 0 0999 V2000 5.7491 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.5821 7.4998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4537 4.0619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1774 5.8666 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.9024 8.0066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5947 6.2030 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6002 6.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0947 7.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2638 5.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0728 6.8612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0434 5.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6056 5.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7047 5.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4956 7.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9094 5.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1989 5.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6182 4.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0179 6.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8957 4.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7754 5.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2044 4.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7228 3.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0233 6.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0002 3.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6415 5.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6166 5.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9138 3.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7754 4.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5075 5.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5075 4.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4537 5.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6415 3.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0373 4.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1318 6.9159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2863 7.6587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5283 7.3213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7622 5.0955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5738 4.9230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6928 6.8612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1376 7.4778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6449 4.8917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4419 4.8917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3080 6.3416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5109 6.3416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5633 4.5789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1198 5.0617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2700 7.3694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3293 4.7684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5380 8.5082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5190 8.0714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9522 4.4095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2892 3.4506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6589 7.2001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4986 3.1573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6415 6.4866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.7201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9786 2.4984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2385 4.0566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9911 5.9806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2027 6.2383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6415 3.2466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4982 4.4519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4982 5.2814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7491 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 64 1 0 0 0 0 2 14 2 0 0 0 0 3 30 1 0 0 0 0 3 33 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 14 1 0 0 0 0 5 49 1 0 0 0 0 5 50 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 34 1 1 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 15 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 15 20 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 21 1 0 0 0 0 16 45 1 0 0 0 0 17 22 1 0 0 0 0 17 46 1 0 0 0 0 18 23 2 0 0 0 0 18 47 1 0 0 0 0 19 24 2 0 0 0 0 19 48 1 0 0 0 0 20 25 2 0 0 0 0 20 28 1 0 0 0 0 21 26 2 0 0 0 0 21 51 1 0 0 0 0 22 27 2 0 0 0 0 22 52 1 0 0 0 0 23 26 1 0 0 0 0 23 53 1 0 0 0 0 24 27 1 0 0 0 0 24 54 1 0 0 0 0 25 29 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 28 32 2 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 M END $$$$ DR0418 Darodipine -OEChem-05042004152D 48 50 0 0 0 0 0 0 0999 V2000 3.7320 0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8238 1.2824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 -1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5230 -0.4233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -1.0053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -2.6147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1810 0.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8086 1.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4513 1.8748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 1.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 1.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 2.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5965 0.5261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3455 0.7987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9263 1.4763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8499 2.3497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9764 2.2733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 24 1 0 0 0 0 2 18 1 0 0 0 0 2 25 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 17 2 0 0 0 0 5 18 2 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 29 1 0 0 0 0 7 15 2 0 0 0 0 8 21 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 10 13 2 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 26 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 27 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M END $$$$ DR0419 Darolutamide -OEChem-05042004262D 47 49 0 1 0 0 0 0 0999 V2000 4.7755 -4.6114 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6400 3.4771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 6.4198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0075 -0.0726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2387 2.4590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6985 -1.0236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5576 5.7204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 5.1326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5075 -6.6114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8265 1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4197 0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8210 1.7545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0075 -0.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6454 3.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5075 -1.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0576 4.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3165 -1.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7486 5.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7976 5.4417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0576 4.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5075 -2.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0544 4.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6415 -3.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3736 -3.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6415 -4.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3736 -4.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5075 -4.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5075 -5.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0786 2.2164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9057 1.0832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9890 0.2905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6221 2.3942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8858 1.1379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4376 1.8193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7562 2.3711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3720 0.4290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9062 -1.2152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2583 5.8565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6932 3.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5576 6.3404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6396 5.2333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5937 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4693 4.3118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1046 -2.8014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9105 -2.8014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9105 -4.4214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 14 2 0 0 0 0 3 19 1 0 0 0 0 3 47 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 10 5 1 1 0 0 0 5 14 1 0 0 0 0 5 32 1 0 0 0 0 6 15 2 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 7 40 1 0 0 0 0 8 16 2 0 0 0 0 9 28 3 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 17 2 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 16 20 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 22 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 26 2 0 0 0 0 24 45 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 M END $$$$ DR0420 Darunavir -OEChem-05042004002D 75 78 0 1 0 0 0 0 0999 V2000 6.3238 1.8811 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1779 -5.4433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0752 -5.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8689 -2.8742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3164 -0.3484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2216 -3.4094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5807 2.5502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0670 1.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5817 -1.7152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6547 1.1379 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 9.0003 4.8536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1290 -4.1343 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1290 -5.1343 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1779 -3.8253 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0752 -3.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5901 -4.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6588 -4.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6036 -1.5073 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2946 -0.5563 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8907 -2.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9637 0.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9344 -2.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6765 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3675 2.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9563 -2.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9929 2.6242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3894 2.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0366 3.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 -1.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 -2.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9711 2.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6839 3.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -0.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -2.5778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6402 3.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3530 4.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 4.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1301 -3.2843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1301 -5.9843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5655 -3.7283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6126 -3.5203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8242 -3.2626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1294 -4.2194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1294 -5.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1197 -5.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1197 -4.2196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0184 -1.0466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1030 0.0334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3454 -0.3017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5111 0.4779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9966 -1.2545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7022 -2.8253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4602 -2.5790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0626 1.2596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6549 0.7262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9740 2.1680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1248 0.2413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5183 3.1113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7829 2.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2604 1.8984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4974 2.6252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4515 3.5008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5759 3.4549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0621 -0.6308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4788 -3.3754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1627 1.8266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0775 3.7042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4775 -0.2939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8942 -3.0386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2467 3.0305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1614 4.9081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3936 -1.4978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8087 5.4433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6068 4.7247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 1 10 1 0 0 0 0 1 26 1 0 0 0 0 2 13 1 0 0 0 0 2 16 1 0 0 0 0 3 13 1 0 0 0 0 3 17 1 0 0 0 0 14 4 1 6 0 0 0 4 20 1 0 0 0 0 19 5 1 6 0 0 0 5 58 1 0 0 0 0 6 20 2 0 0 0 0 18 9 1 1 0 0 0 9 20 1 0 0 0 0 9 52 1 0 0 0 0 10 21 1 0 0 0 0 10 23 1 0 0 0 0 11 38 1 0 0 0 0 11 74 1 0 0 0 0 11 75 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 1 0 0 0 13 40 1 1 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 25 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 24 57 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 31 2 0 0 0 0 26 32 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 33 1 0 0 0 0 29 65 1 0 0 0 0 30 34 2 0 0 0 0 30 66 1 0 0 0 0 31 36 1 0 0 0 0 31 67 1 0 0 0 0 32 37 2 0 0 0 0 32 68 1 0 0 0 0 33 35 2 0 0 0 0 33 69 1 0 0 0 0 34 35 1 0 0 0 0 34 70 1 0 0 0 0 35 73 1 0 0 0 0 36 38 2 0 0 0 0 36 71 1 0 0 0 0 37 38 1 0 0 0 0 37 72 1 0 0 0 0 M END $$$$ DR0422 ABT-333 -OEChem-05042004202D 62 65 0 0 0 0 0 0 0999 V2000 11.5942 2.9554 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.9279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0909 3.8234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0976 2.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7263 3.4521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 1.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 1.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 3.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 2.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 1.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4622 2.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.9649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.7379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.8910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 1.3719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 0.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.7519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 2.4840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 3.3309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 3.1040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.1179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.2379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 0.7733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.2621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.8910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.7379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.9649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 1.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.8821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7239 4.0721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1542 1.9206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0003 2.1508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7701 2.9969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 1 35 1 0 0 0 0 2 12 1 0 0 0 0 2 31 1 0 0 0 0 3 26 2 0 0 0 0 4 34 2 0 0 0 0 7 18 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 26 1 0 0 0 0 8 34 1 0 0 0 0 8 57 1 0 0 0 0 9 30 1 0 0 0 0 9 59 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 12 16 2 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 0 0 0 0 19 46 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 22 24 2 0 0 0 0 22 28 1 0 0 0 0 23 25 2 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 24 29 1 0 0 0 0 25 49 1 0 0 0 0 27 33 2 0 0 0 0 27 52 1 0 0 0 0 28 32 2 0 0 0 0 28 51 1 0 0 0 0 29 30 2 0 0 0 0 29 50 1 0 0 0 0 30 32 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 M END $$$$ DR0423 Dasatinib -OEChem-05042004052D 59 62 0 0 0 0 0 0 0999 V2000 5.4791 -4.5609 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -2.0963 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 6.9915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 -3.7518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 4.4915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 2.4915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 0.9915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -0.5085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -0.5085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4901 -4.7699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 3.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 3.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 2.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 2.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 5.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 1.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 5.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 0.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -0.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 -0.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 -0.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -1.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 -3.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0778 -5.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -3.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6711 -6.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -3.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0724 -5.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2589 -7.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6766 -6.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6602 -6.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2534 -7.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0177 3.8838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6192 4.5741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4630 4.5741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0645 3.8838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6192 2.4089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0177 3.0992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0645 3.0992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4630 2.4089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3290 6.0741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 5.3838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6192 5.4089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0177 6.0992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1381 1.3015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9440 7.3015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2721 -0.1985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9631 -1.0454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 -0.8185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5831 0.0284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9446 -3.5489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8735 -4.8347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0067 -7.8679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6118 -5.9804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0600 -6.6618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7414 -7.2136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2768 -6.2186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6178 -7.6986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 18 1 0 0 0 0 3 47 1 0 0 0 0 4 28 2 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 7 17 2 0 0 0 0 7 21 1 0 0 0 0 8 20 1 0 0 0 0 8 21 2 0 0 0 0 9 20 1 0 0 0 0 9 23 1 0 0 0 0 9 48 1 0 0 0 0 10 23 2 0 0 0 0 10 26 1 0 0 0 0 11 25 1 0 0 0 0 11 28 1 0 0 0 0 11 53 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 46 1 0 0 0 0 21 22 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 24 26 2 0 0 0 0 24 28 1 0 0 0 0 25 27 2 0 0 0 0 25 29 1 0 0 0 0 26 52 1 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 29 32 2 0 0 0 0 30 33 2 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 M END $$$$ DR0424 Daunorubicin -OEChem-05042004042D 67 71 0 1 0 0 0 0 0999 V2000 6.0010 -0.9435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2925 -3.8691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.9435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8878 0.5637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3748 -1.3961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8058 -4.7273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7143 2.1049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2616 0.1112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5769 3.7276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.9435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4435 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7791 -2.9954 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8711 -2.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6710 -2.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7711 -0.9261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6429 -1.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4435 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9435 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -2.4435 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -1.4435 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7596 0.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2924 -3.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5031 -0.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6198 0.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4915 0.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2923 -3.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5917 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3956 0.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4835 2.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3916 1.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4543 3.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3333 2.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3833 3.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3291 3.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5538 4.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3307 -1.7545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2598 -2.3814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 -3.0696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8957 -3.0352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2788 -2.3348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -1.7535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 -3.0261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 -2.3358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -3.2535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.0635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.8235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6726 -3.8786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 -0.4065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 -1.4804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.2535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -4.2535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3018 -4.4582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9122 -3.8287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2827 -3.2183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8807 1.1837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3820 -2.0160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8702 1.8816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3737 4.4282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8636 3.5908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1736 4.7416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5394 5.3471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9340 4.7130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 6 0 0 0 18 1 1 1 0 0 0 2 18 1 0 0 0 0 2 22 1 0 0 0 0 13 3 1 6 0 0 0 3 50 1 0 0 0 0 21 4 1 6 0 0 0 4 59 1 0 0 0 0 5 23 1 0 0 0 0 5 60 1 0 0 0 0 6 25 1 0 0 0 0 6 61 1 0 0 0 0 7 24 2 0 0 0 0 8 30 2 0 0 0 0 9 31 2 0 0 0 0 10 34 1 0 0 0 0 10 38 1 0 0 0 0 20 11 1 6 0 0 0 11 54 1 0 0 0 0 11 55 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 24 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 2 0 0 0 0 16 23 1 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 28 1 6 0 0 0 22 49 1 0 0 0 0 23 26 2 0 0 0 0 24 29 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 2 0 0 0 0 35 37 2 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 M END $$$$ DR0427 BS-3952 -OEChem-05042004042D 26 27 0 0 0 0 0 0 0999 V2000 5.5321 0.1377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.1377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.3623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0646 2.1126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2675 2.1126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1426 1.0300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7441 1.7203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2675 -0.8373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0646 -0.8373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 2.2923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.0170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 1.4706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.1952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 -0.1723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.7577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 -1.6723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 11 2 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 12 1 0 0 0 0 9 20 1 0 0 0 0 10 13 1 0 0 0 0 10 21 1 0 0 0 0 12 13 2 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 M END $$$$ DR0429 Deferasirox -OEChem-05042004002D 43 46 0 0 0 0 0 0 0999 V2000 6.9654 2.4508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9836 3.8907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -3.9752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 -3.9752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 0.5248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8611 1.1126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1701 2.0636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4791 1.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -0.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 2.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 2.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -0.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 -0.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1733 1.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6381 -0.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 3.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -1.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 -1.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -2.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 2.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1244 1.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5891 -0.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3323 0.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 4.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 4.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -3.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2671 -0.6652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0730 -0.6652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1773 -0.5895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2671 -2.2852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0730 -2.2852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 2.2017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5851 1.5785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7180 -1.0901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9219 -0.0061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 5.1616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 3.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 4.9923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4262 2.8657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2357 4.4571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -4.5952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 41 1 0 0 0 0 2 17 1 0 0 0 0 2 42 1 0 0 0 0 3 28 1 0 0 0 0 3 43 1 0 0 0 0 4 28 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 11 2 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 12 1 0 0 0 0 12 17 1 0 0 0 0 12 21 2 0 0 0 0 13 18 1 0 0 0 0 13 29 1 0 0 0 0 14 19 2 0 0 0 0 14 30 1 0 0 0 0 15 22 2 0 0 0 0 16 23 1 0 0 0 0 16 31 1 0 0 0 0 17 25 2 0 0 0 0 18 20 2 0 0 0 0 18 32 1 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 20 28 1 0 0 0 0 21 26 1 0 0 0 0 21 34 1 0 0 0 0 22 24 1 0 0 0 0 22 35 1 0 0 0 0 23 24 2 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 25 27 1 0 0 0 0 25 38 1 0 0 0 0 26 27 2 0 0 0 0 26 39 1 0 0 0 0 27 40 1 0 0 0 0 M END $$$$ DR0430 Deflazacort -OEChem-05042004032D 63 67 0 1 0 0 0 0 0999 V2000 8.4073 -2.7056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4739 2.0293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7828 0.4439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6092 -0.3712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6261 -1.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0594 -1.2445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3399 -0.4707 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4739 -0.9707 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6079 -0.4707 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.0770 -1.1378 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6079 0.5293 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6831 -1.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3399 0.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6718 -2.0456 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4739 1.0293 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7140 1.0639 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7140 -1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 0.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 -0.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 0.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8865 -0.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5838 1.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7390 2.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2632 -2.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 1.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7997 -0.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 2.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1763 -2.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 2.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5224 -0.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3319 -0.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9728 -1.3358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6127 -1.0907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1448 0.2193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0666 -2.0086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6840 -2.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9505 0.4216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5520 1.1119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4204 -2.6123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0108 1.3393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3203 -1.4844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1185 -1.4752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5160 -0.5077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7429 0.3393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8960 0.5662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1970 -0.3855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5988 -1.0752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8896 1.0179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1231 1.8631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2780 2.0966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2819 2.4482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0108 2.3393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 0.7733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4525 -1.4720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2453 -1.3893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8150 3.3255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9237 -3.1852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7425 -2.8716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4290 -2.0528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6959 -0.6935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8338 0.1724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9679 0.3103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 25 1 0 0 0 0 2 16 1 0 0 0 0 2 53 1 0 0 0 0 3 22 2 0 0 0 0 4 27 1 0 0 0 0 4 31 1 0 0 0 0 5 30 2 0 0 0 0 6 31 2 0 0 0 0 7 11 1 0 0 0 0 7 25 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 34 1 0 0 0 0 11 15 1 0 0 0 0 11 22 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 26 2 0 0 0 0 22 27 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 28 2 0 0 0 0 24 52 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 30 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 31 32 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 M END $$$$ DR0431 Dehydroepiandrosterone -OEChem-05042004212D 49 52 0 1 0 0 0 0 0999 V2000 9.1857 2.1767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -2.1309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 -0.0785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0628 -0.5785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9288 -0.0785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 0.9215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2868 -0.5854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1968 0.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 1.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 -0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 -1.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -0.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 0.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -2.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -0.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -1.6342 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9329 0.3465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -0.9979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 -0.9238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 1.5041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 0.8138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 1.8964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 1.8964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -0.9502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -0.6925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -2.2004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -1.5046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 0.4454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 0.4607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 0.0067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 0.8362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1832 -2.7678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 1.9215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 2.5415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 1.9215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 0.4098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 1.0346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 0.4194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -2.6527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -2.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 0.0360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -0.6506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8686 -1.3211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 21 2 1 1 0 0 0 2 49 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 22 1 6 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 23 1 1 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 24 1 6 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 1 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 1 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 15 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 16 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 M END $$$$ DR0432 Delamanid -OEChem-05042004242D 63 67 0 1 0 0 0 0 0999 V2000 3.3968 5.9689 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.7476 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2212 4.3508 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.1553 -5.9118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1999 0.5940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8630 -3.5205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1362 -5.9689 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 14.1362 -4.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 4.5721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6270 -1.1694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1064 -4.6028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0526 -5.9076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6362 -5.1028 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.5675 -5.1028 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0089 0.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9044 -0.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9225 0.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7134 -1.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7315 -0.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1553 -4.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7585 -4.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7585 -5.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4360 -1.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1064 -5.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0526 -4.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3495 -1.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3315 -2.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0540 -2.9327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6362 -5.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1586 -1.9382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1405 -3.3395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3044 1.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4954 2.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2180 1.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 3.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3225 2.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5135 3.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 5.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0737 0.6228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3084 -0.8174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6326 -1.5456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3685 0.8436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5758 0.9269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2674 -2.0068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0601 -2.0901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3275 -0.3458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0033 0.3824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4075 -3.7274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6184 -3.9838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1625 -4.3442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4867 -5.0723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3941 -5.1890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2569 -6.0550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1229 -6.1922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2452 -3.7088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4143 -0.7338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7651 -3.0039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7250 -1.6860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0757 -3.9561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9290 1.9241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7196 1.6308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0984 3.5352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8889 3.2419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 38 1 0 0 0 0 3 38 1 0 0 0 0 4 14 1 0 0 0 0 4 24 1 0 0 0 0 5 15 1 0 0 0 0 5 32 1 0 0 0 0 6 21 1 0 0 0 0 6 28 1 0 0 0 0 7 13 1 0 0 0 0 8 13 2 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 23 1 0 0 0 0 11 20 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 24 2 0 0 0 0 12 29 1 0 0 0 0 13 29 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 6 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 25 29 2 0 0 0 0 25 55 1 0 0 0 0 26 30 1 0 0 0 0 26 56 1 0 0 0 0 27 31 2 0 0 0 0 27 57 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 33 60 1 0 0 0 0 34 36 2 0 0 0 0 34 61 1 0 0 0 0 35 37 2 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 M CHG 2 7 -1 13 1 M END $$$$ DR0434 Delavirdine mesylate -OEChem-05042004112D 69 71 0 0 0 0 0 0 0999 V2000 1.4030 6.0218 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4669 1.0369 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.8969 4.6557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 6.8878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 5.1557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3329 1.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9669 1.9030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9669 0.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8969 8.1198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8969 6.3878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8133 4.7170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8969 8.1198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8969 9.8519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.5218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3969 7.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8969 8.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8969 6.3878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3969 7.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3969 8.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3969 5.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3969 5.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3969 8.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8133 6.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 6.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 5.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8969 8.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8969 9.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 6.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 4.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3969 10.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3969 10.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3969 7.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3969 8.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 5.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6009 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8718 6.8553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8718 7.6523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0046 8.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3143 8.3319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7892 5.7772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4795 6.1757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9219 7.6523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9219 6.8553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0059 6.9158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0059 4.1277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5869 7.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5869 7.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5169 9.8519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 7.1418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 3.9018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0869 11.2548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7069 11.2548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.7118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8600 6.9438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7069 6.7169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9338 7.5638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9338 8.6758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7069 9.5228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8600 9.2958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 7.1418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 6.0587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.2118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 4.9848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2909 1.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0640 0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9109 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8699 1.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 14 1 0 0 0 0 1 36 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 2 8 2 0 0 0 0 2 37 1 0 0 0 0 3 20 2 0 0 0 0 6 69 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 25 1 0 0 0 0 11 47 1 0 0 0 0 12 22 1 0 0 0 0 12 26 1 0 0 0 0 12 48 1 0 0 0 0 13 19 1 0 0 0 0 13 30 2 0 0 0 0 14 32 1 0 0 0 0 14 62 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 22 2 0 0 0 0 20 21 1 0 0 0 0 21 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 25 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 34 1 0 0 0 0 26 35 1 0 0 0 0 26 49 1 0 0 0 0 27 31 2 0 0 0 0 27 50 1 0 0 0 0 28 32 2 0 0 0 0 28 51 1 0 0 0 0 29 33 2 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 M END $$$$ DR0435 Demegestone -OEChem-05042004302D 51 54 0 1 0 0 0 0 0999 V2000 9.0465 2.4920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.6062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -0.3938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 0.9109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5271 -0.8938 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 -0.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 0.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 1.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 -0.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -1.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0319 1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -0.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -1.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -1.3131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.2655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -1.0078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.3086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.5209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.5811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.5811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 1.1888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 0.4985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.6062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.2262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.6062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -2.5157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -1.8198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6219 2.0531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8414 2.4525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4420 1.6719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -2.9390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -2.9360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 0.1301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 0.1455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8090 0.5230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6281 0.8358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3153 1.6549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.1120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -0.2792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -0.9659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 23 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 1 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 24 1 6 0 0 0 5 8 1 0 0 0 0 5 14 1 6 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 25 1 1 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 16 2 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 17 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 M END $$$$ DR0436 Desipramine -OEChem-05042004042D 42 44 0 0 0 0 0 0 0999 V2000 4.8830 0.9047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1509 -2.0953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3830 3.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3830 3.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9820 1.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7840 1.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8830 -0.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7595 2.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0065 2.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0170 -0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2295 0.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5365 0.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 2.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9970 2.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0169 -1.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2318 0.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5342 0.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7660 1.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1509 -3.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5210 3.6998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8244 3.3643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9416 3.3643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2450 3.6998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0950 -0.6779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4936 0.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8049 -0.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4064 -0.7030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3744 0.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3916 0.0155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2290 -2.1779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6275 -1.4877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6380 3.2418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1280 3.2418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7789 0.4943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9871 0.4942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 2.1183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3578 2.1182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6140 -1.7853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5309 -3.0953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1509 -3.7153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7709 -3.0953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 15 1 0 0 0 0 2 20 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 9 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 8 1 0 0 0 0 5 11 2 0 0 0 0 6 9 1 0 0 0 0 6 12 2 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 16 1 0 0 0 0 11 29 1 0 0 0 0 12 17 1 0 0 0 0 12 30 1 0 0 0 0 13 18 1 0 0 0 0 13 33 1 0 0 0 0 14 19 1 0 0 0 0 14 34 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 18 2 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 M END $$$$ DR0437 Desmosterol -OEChem-05042004102D 72 75 0 1 0 0 0 0 0999 V2000 2.5357 -3.6598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 -0.6074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 -1.6074 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 -2.1074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 -1.6074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8750 -0.3027 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 -0.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2868 -2.1143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 -1.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 -0.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 -1.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -3.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1857 0.6478 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 -3.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -1.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -3.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 -1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -3.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -2.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1642 0.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -3.1631 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5179 1.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4749 1.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4534 2.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7640 2.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7425 3.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0962 3.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 -2.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -2.5267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 -1.1824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7148 -0.1708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 0.3675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 0.3675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -2.4791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -2.2214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 -0.0248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 -0.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -1.5222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.6927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -3.7293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -3.0334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3783 1.2371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 0.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.0126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 0.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 -1.0835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 -1.0682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1832 -4.2967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -1.1191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 -0.4943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -1.1095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -4.1816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -4.1785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -1.4929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -2.1795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1848 0.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7780 0.7667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 -3.7831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9793 1.8062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1038 1.8536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0564 0.9781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4543 2.4242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8611 1.8919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8674 1.5493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8704 2.5608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3492 3.2954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6147 3.7742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5577 4.1197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6821 4.1671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6347 3.2915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22 1 1 1 0 0 0 1 65 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 14 1 1 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 29 1 6 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 30 1 1 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 6 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 6 0 0 0 7 10 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 1 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 17 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 21 1 0 0 0 0 13 23 1 6 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 22 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 22 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 24 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 25 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 26 2 0 0 0 0 25 66 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 M END $$$$ DR0438 Desogestrel -OEChem-05042004092D 53 56 0 1 0 0 0 0 0999 V2000 7.1640 1.8849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 0.6286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5251 -0.3714 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6591 -0.8714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7931 -0.3714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4714 0.9333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4714 -0.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 1.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0550 0.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8831 -0.8783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6752 -1.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 0.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 1.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7771 -2.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 -1.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9562 -0.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 2.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2814 1.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 -0.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 -2.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 1.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0914 2.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6151 -1.2167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3985 -1.2908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 0.0536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2203 -1.2431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0087 -0.9854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0576 1.6035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2606 1.6035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8995 -0.0284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5158 -0.2862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5158 0.5433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8932 -2.4934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2843 -1.7974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1357 1.5209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7372 2.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3798 -2.9167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1781 -2.9136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3645 0.1524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5663 0.1678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9691 2.6655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1222 2.4386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3491 1.5916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5796 2.3449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8038 -0.2569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3967 -0.9435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9420 -3.0896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 1.7486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3901 0.8186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -1.8163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7864 -2.5092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5936 2.4696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 1 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 13 1 1 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 24 1 6 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 25 1 1 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 26 1 6 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 31 1 1 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 21 2 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 20 2 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 23 3 0 0 0 0 19 22 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 M END $$$$ DR0439 Desonide -OEChem-05042004172D 62 66 0 1 0 0 0 0 0999 V2000 9.0594 -1.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4073 -2.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4739 2.2154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7828 0.6301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6092 -0.1850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.8598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3399 -0.2845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4739 -0.7845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6079 -0.2845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0770 -0.9516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6079 0.7155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6718 -1.8594 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6831 -1.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3399 0.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4739 1.2154 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7140 1.2501 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7140 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 0.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 -0.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2632 -2.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8865 -0.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 0.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5838 1.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7390 2.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7997 -0.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7624 -2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2415 -1.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 1.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 2.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7869 -1.2851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6144 -1.1345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3440 0.2905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3271 -2.6364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0666 -1.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6840 -2.3764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9505 0.6078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5520 1.2981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0108 1.5254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3203 -1.2982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1185 -1.2890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5160 -0.3215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7429 0.5255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8960 0.7524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1970 -0.1993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5988 -0.8891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8896 1.2041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1231 2.0493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2780 2.2827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2819 2.6344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0108 2.5255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4525 -1.2858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2453 -1.2032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2252 -3.2013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0719 -3.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2996 -2.5822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3699 -2.4248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8480 -1.6898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1131 -1.2116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 0.9594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8150 3.5117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1754 -0.4377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 20 1 0 0 0 0 2 12 1 0 0 0 0 2 20 1 0 0 0 0 15 3 1 1 0 0 0 3 51 1 0 0 0 0 4 21 2 0 0 0 0 5 25 1 0 0 0 0 5 62 1 0 0 0 0 6 30 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 1 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 6 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 9 32 1 1 0 0 0 10 12 1 0 0 0 0 10 21 1 1 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 33 1 6 0 0 0 12 13 1 0 0 0 0 12 34 1 1 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 1 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 21 25 1 0 0 0 0 22 28 2 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 29 2 0 0 0 0 24 50 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 30 1 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 M END $$$$ DR0440 Desoxycorticosterone acetate -OEChem-05042004042D 59 62 0 1 0 0 0 0 0999 V2000 7.9821 1.7643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9391 2.1767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5855 1.6386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -1.2353 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.3931 -0.2353 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5271 -1.7353 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6610 -1.2353 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7510 -1.7421 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.3393 0.0695 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5271 0.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 -0.2353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 -0.7353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -2.7768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -2.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -3.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -1.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 -0.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6500 1.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -1.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -3.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -2.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6285 1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9176 2.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2283 3.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4587 -1.8518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0664 -2.0411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1980 -0.9253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9018 0.5088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 0.7397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 0.7397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 0.3473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 -0.3429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -2.1069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -1.8492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -1.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.3206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -3.3572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -2.6613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 0.7647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.3847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 0.7647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -3.7805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -3.7774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 -0.7114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 -0.6960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 -0.7469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 -0.1222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 -0.7374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -1.1207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -1.8074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.9534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6490 0.6065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2423 1.1388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8176 3.1408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4209 3.9228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6390 3.5261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 3 24 2 0 0 0 0 4 26 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 28 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 14 1 0 0 0 0 10 21 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 18 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 22 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 25 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 M END $$$$ DR0441 Desoxycorticosterone pivalate -OEChem-05042003532D 68 71 0 1 0 0 0 0 0999 V2000 7.9821 1.2890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9391 1.7014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5855 1.1634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -1.7105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3931 -0.7105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5271 -2.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -1.7105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7510 -2.2174 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 -0.4058 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 -0.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -2.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 -1.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -3.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -3.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -3.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -1.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 -1.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6500 0.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -2.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -3.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -3.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6285 0.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9176 1.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2283 2.8582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5390 3.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1788 2.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2778 3.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -2.5558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -2.6298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 -1.2855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9018 0.0335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 0.2644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 0.2644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 -0.1279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 -0.8182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -2.5822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -2.3245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -1.6253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.7958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -3.8324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -3.1366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 0.2895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.9095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 0.2895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -4.2558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -4.2527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 -1.1866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 -1.1713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 -1.2222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 -0.5974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 -1.2126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -1.5960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -2.2826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -4.4287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6490 0.1313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2423 0.6636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1283 3.6161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7316 4.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9496 4.0013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9862 1.9582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7681 2.3549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3714 3.1368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4704 3.7582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6885 3.3615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0852 2.5795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 3 24 2 0 0 0 0 4 26 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 31 1 6 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 1 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 32 1 1 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 33 1 6 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 1 0 0 0 10 14 1 0 0 0 0 10 21 1 1 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 22 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 25 1 0 0 0 0 22 24 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 M END $$$$ DR0442 Desoxycortone -OEChem-05042004232D 54 57 0 1 0 0 0 0 0999 V2000 7.9821 2.2787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9391 2.6912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -0.7208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3931 0.2792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5271 -1.2208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -0.7208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7510 -1.2277 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 0.5839 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -1.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -2.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 -0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -2.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 -0.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6500 1.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -1.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -2.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6285 1.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.5661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -1.6402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 -0.2958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9018 1.0232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.2541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.2541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 0.8618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 0.1715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.5925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -1.3348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -2.8427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -2.1468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.6356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.1939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.2792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.8992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.2792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -3.2661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -3.2630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 -0.1969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 -0.1816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 -0.2325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 -0.2229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -0.6063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -1.2929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.4390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6490 1.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2423 1.6533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5458 2.8190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 23 2 0 0 0 0 3 24 1 0 0 0 0 3 54 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 25 1 6 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 1 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 26 1 1 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 6 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 1 0 0 0 9 14 1 0 0 0 0 9 20 1 1 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 22 2 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 24 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 M END $$$$ DR0444 Desvenlafaxine succinate -OEChem-05042004272D 61 60 0 1 0 0 0 0 0999 V2000 4.0505 3.3410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0505 3.3410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3822 9.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0521 9.9760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5162 10.9760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9181 8.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 5.2380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0505 5.0730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5505 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0505 3.3410 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6844 1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4165 1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6844 0.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4165 0.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5505 0.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5505 4.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0505 3.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5505 4.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5505 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5505 5.9390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0505 5.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5505 4.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5505 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0505 3.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6502 9.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7842 9.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5162 9.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9181 9.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3605 3.8779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4724 2.5576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0739 1.8673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0271 1.8673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6286 2.5576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0739 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4724 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6286 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0271 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1520 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9490 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0755 4.6055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0755 3.8085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4305 3.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2405 4.7439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2405 1.9380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0874 6.2491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2405 6.4760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 5.6290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0505 4.4530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6705 5.0730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0505 5.6930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8605 4.7439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8605 1.9380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3605 3.8779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2517 9.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0487 9.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1827 10.4509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3856 10.4509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9192 9.7860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5152 9.6660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 5.5480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.5480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 42 1 0 0 0 0 2 24 1 0 0 0 0 2 53 1 0 0 0 0 3 27 1 0 0 0 0 3 58 1 0 0 0 0 4 28 1 0 0 0 0 4 59 1 0 0 0 0 5 27 2 0 0 0 0 6 28 2 0 0 0 0 7 60 1 0 0 0 0 7 61 1 0 0 0 0 8 16 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 22 1 0 0 0 0 18 43 1 0 0 0 0 19 23 2 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 24 2 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 28 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 M END $$$$ DR0445 Deutetrabenazine -OEChem-05042004282D 50 52 0 1 0 0 0 0 0999 V2000 7.0244 3.1067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6161 0.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6161 -1.4867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0123 0.0374 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.1463 0.5374 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9303 1.5859 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9223 0.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1302 1.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0123 -0.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2802 0.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0282 2.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7983 2.0826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1463 -1.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2802 -0.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6624 1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3863 0.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3863 -1.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5303 2.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6585 0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4802 0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4802 -0.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -2.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8791 0.9681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9315 2.2059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1268 -0.0410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5340 0.6457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9122 2.1594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5211 1.4634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2243 -1.5452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6229 -0.8549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1986 2.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4016 2.5590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7477 -1.9375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5448 -1.9375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1981 1.2671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3935 1.1921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3935 -2.1172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8382 1.5377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0684 2.3838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2224 2.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0385 0.5816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6561 -0.0408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2785 0.5768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6224 2.1816 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5640 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 3.2400 1.5592 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 2.6224 -3.1067 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4891 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 3.2400 -2.4843 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 20 1 0 0 0 0 2 22 1 0 0 0 0 3 21 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 24 1 1 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 1 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 14 1 0 0 0 0 10 16 2 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 16 20 1 0 0 0 0 16 37 1 0 0 0 0 17 21 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 2 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 M ISO 6 45 2 46 2 47 2 48 2 49 2 50 2 M END $$$$ DR0451 Dexamethasone acetate -OEChem-05042004012D 62 65 0 1 0 0 0 0 0999 V2000 5.0182 -0.7115 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0319 0.7788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 0.0224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.0052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8566 1.9946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8409 3.3977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -0.4776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -1.4776 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -1.9776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -1.4776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 -0.1728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 -1.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 0.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 -0.9776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -0.4776 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7510 -1.9844 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5431 -3.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -3.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -3.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -0.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4163 -1.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -1.4203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -3.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0465 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -1.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -3.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7538 2.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5638 3.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -2.3228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -2.3969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -2.3492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -2.0915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 0.4974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 0.4974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2046 -1.5299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.1424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -3.5995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -2.9036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 0.5224 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0 0 0 0 M END $$$$ DR0457 NOVA-63035 -OEChem-05042004232D 104107 0 1 0 0 0 0 0999 V2000 5.0182 -6.2453 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0319 -4.7550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 -5.5114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -5.5286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8566 -3.5392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -9.0637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8409 -2.1361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -6.0114 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -7.0114 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -7.5114 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -7.0114 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 -5.7066 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 -7.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 -5.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 -6.5114 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -6.0114 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7510 -7.5182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5431 -8.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -5.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -9.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -8.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 -5.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -6.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4163 -6.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -6.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -9.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0465 -4.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -7.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -8.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7538 -2.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5638 -1.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4610 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2710 -0.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1682 0.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9782 1.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8754 2.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6855 2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5827 3.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3927 4.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2899 5.3610 0.0000 C 0 0 0 0 0 0 0 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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -4.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -3.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 -0.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -1.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4163 -1.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -1.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -4.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0465 0.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -2.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -3.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -2.8201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -2.8942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -2.8466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -2.5889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2046 -2.0272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 -0.3549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -4.0968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -3.4009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 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8 32 1 0 0 0 0 9 34 2 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 13 24 1 1 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 35 1 6 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 15 36 1 1 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 20 1 0 0 0 0 17 27 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 28 1 6 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 26 1 0 0 0 0 22 29 1 1 0 0 0 22 30 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 31 2 0 0 0 0 27 32 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 33 2 0 0 0 0 30 57 1 0 0 0 0 31 34 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 M CHG 4 2 1 3 1 10 -1 11 -1 M END $$$$ DR0465 Dexchlorpheniramine maleate -OEChem-05042004162D 50 50 0 1 0 0 0 0 0999 V2000 3.1350 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1355 10.2400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6714 12.2400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4035 10.2400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 10.7400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2690 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2695 11.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4035 12.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2695 10.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 11.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6584 4.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0569 3.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8796 5.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 6.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 3.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0230 7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 7.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2700 4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2700 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8064 12.0500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4035 12.8600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1355 9.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1345 11.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 26 1 0 0 0 0 2 49 1 0 0 0 0 3 27 1 0 0 0 0 3 50 1 0 0 0 0 4 26 2 0 0 0 0 5 27 2 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 12 1 0 0 0 0 7 22 2 0 0 0 0 8 9 1 6 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 18 1 0 0 0 0 13 33 1 0 0 0 0 14 19 2 0 0 0 0 14 34 1 0 0 0 0 15 20 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 21 2 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 20 23 2 0 0 0 0 20 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 M END $$$$ DR0466 Dexfenfluramine -OEChem-05042004262D 32 32 0 1 0 0 0 0 0999 V2000 4.4641 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 16 1 0 0 0 0 5 4 1 6 0 0 0 4 9 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 15 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 11 13 2 0 0 0 0 11 27 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 M END $$$$ DR0468 Dexibuprofen -OEChem-05042004082D 33 33 0 1 0 0 0 0 0999 V2000 4.5981 3.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -3.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 2.8819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.8081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 33 1 0 0 0 0 2 15 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 6 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 11 13 2 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 M END $$$$ DR0469 Dexlansoprazole -OEChem-05042004312D 39 41 0 1 0 0 0 0 0999 V2000 6.2619 1.4680 0.0000 S 0 0 2 0 0 0 0 0 0 0 0 0 11.7619 -2.8621 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.1279 -1.4961 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.3959 -2.4961 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -1.1300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 2.3341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 2.2728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.6633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 1.4680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 0.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 1.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -1.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 0.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 1.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -1.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2619 -1.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 0.3900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 -0.0086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 2.8621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2249 -0.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4519 -1.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2988 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3819 0.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5719 2.0050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.2780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3445 -0.9180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6542 -0.5195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 10 1 6 0 0 0 1 13 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 25 1 0 0 0 0 5 16 1 0 0 0 0 5 24 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 28 1 0 0 0 0 8 13 2 0 0 0 0 8 15 1 0 0 0 0 9 11 2 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 20 2 0 0 0 0 16 19 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 22 1 0 0 0 0 18 32 1 0 0 0 0 19 21 2 0 0 0 0 19 33 1 0 0 0 0 20 23 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 M END $$$$ DR0470 CR-2017 -OEChem-05042004252D 60 60 0 1 0 0 0 0 0999 V2000 2.0000 -4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 3.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 4.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 5.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 3.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 4.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 4.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 30 1 0 0 0 0 3 14 2 0 0 0 0 4 20 1 0 0 0 0 4 27 1 0 0 0 0 5 22 2 0 0 0 0 6 23 1 0 0 0 0 6 59 1 0 0 0 0 7 23 2 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 11 9 1 6 0 0 0 9 22 1 0 0 0 0 9 46 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 15 19 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 20 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 23 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 28 1 0 0 0 0 25 54 1 0 0 0 0 26 29 2 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 M END $$$$ DR0472 Dexmedetomidine hydrochloride -OEChem-05042004272D 33 33 0 1 0 0 0 0 0999 V2000 2.1672 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0486 6.2133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2177 7.8224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.1200 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2690 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2395 7.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7177 6.9564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7130 7.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 6.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0930 6.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 4.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 5.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 4.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1775 5.6068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7788 8.0294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 3.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 2.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3343 6.8916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1672 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 7 1 0 0 0 0 2 16 1 0 0 0 0 2 27 1 0 0 0 0 3 14 1 0 0 0 0 3 16 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 6 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 14 2 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 13 2 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 M END $$$$ DR0473 GTPL-463 -OEChem-05042004272D 84 88 0 1 0 0 0 0 0999 V2000 9.6679 -0.4510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5339 1.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8641 -0.4510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9980 1.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9980 4.0490 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 14.8641 2.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2038 -0.4510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2660 -1.9510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9980 3.0490 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.4718 -1.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 -0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3378 -1.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3378 0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2038 -1.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7058 -0.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9718 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0698 0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9359 -0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8794 0.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7660 -1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9718 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8019 0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 0.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9718 -4.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4718 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1737 0.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9718 -4.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2660 0.0490 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4000 -0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5339 0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1320 -0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4000 -1.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2660 1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1320 -1.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5339 -1.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1320 1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4000 1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9980 0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9980 -1.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1320 2.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4000 2.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2660 3.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7301 0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2597 0.1316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8612 -0.5586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9393 -2.4259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7363 -2.4259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7363 0.5240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9393 0.5240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4159 -2.0336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8144 -1.3433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4684 0.5240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6713 0.5240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5373 -0.9259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3344 -0.9259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4620 0.3887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0918 -3.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6584 -1.7607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6618 -1.7800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2004 0.5240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4034 0.5240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2210 1.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2818 -4.5860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 -0.7194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8518 -3.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6988 0.8760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6618 -4.5860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8029 0.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2660 -2.5710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2239 -1.4140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9970 -2.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8439 -2.4879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6689 1.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8630 1.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6880 -2.4879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5350 -2.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3080 -1.4140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8630 2.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2660 3.6690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0401 -0.4879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2670 0.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4201 0.5860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 32 1 0 0 0 0 2 32 2 0 0 0 0 3 40 1 0 0 0 0 3 45 1 0 0 0 0 4 40 2 0 0 0 0 5 9 1 0 0 0 0 6 9 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 8 34 1 0 0 0 0 8 36 1 0 0 0 0 8 71 1 0 0 0 0 9 42 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 14 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 19 2 0 0 0 0 15 21 1 0 0 0 0 16 20 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 23 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 24 1 0 0 0 0 19 58 1 0 0 0 0 20 25 1 0 0 0 0 20 59 1 0 0 0 0 21 26 2 0 0 0 0 21 60 1 0 0 0 0 22 27 2 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 28 2 0 0 0 0 24 64 1 0 0 0 0 25 29 2 0 0 0 0 25 65 1 0 0 0 0 26 28 1 0 0 0 0 26 66 1 0 0 0 0 27 29 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 30 31 1 0 0 0 0 30 33 1 0 0 0 0 30 35 1 6 0 0 0 30 70 1 0 0 0 0 31 32 1 0 0 0 0 31 34 2 0 0 0 0 33 36 2 0 0 0 0 33 40 1 0 0 0 0 34 37 1 0 0 0 0 35 38 2 0 0 0 0 35 39 1 0 0 0 0 36 41 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 38 42 1 0 0 0 0 38 75 1 0 0 0 0 39 43 2 0 0 0 0 39 76 1 0 0 0 0 41 77 1 0 0 0 0 41 78 1 0 0 0 0 41 79 1 0 0 0 0 42 44 2 0 0 0 0 43 44 1 0 0 0 0 43 80 1 0 0 0 0 44 81 1 0 0 0 0 45 82 1 0 0 0 0 45 83 1 0 0 0 0 45 84 1 0 0 0 0 M CHG 2 5 -1 9 1 M END $$$$ DR0476 Dextromethorphan hydrobromide -OEChem-05042004192D 47 49 0 1 0 0 0 0 0999 V2000 3.1651 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4061 4.3972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3803 5.9123 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.9362 4.4214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8022 4.9214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8022 5.9214 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7331 4.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9201 3.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7122 4.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0702 4.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9362 6.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6495 5.5869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8182 2.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7203 3.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0702 5.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1762 4.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5882 6.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1762 6.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2702 4.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2702 5.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5381 4.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5384 5.3464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2272 6.6575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1384 4.9664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3248 4.9765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3110 3.4953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7021 2.7995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3239 4.3131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9168 4.9998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3347 6.8963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5377 6.8963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4579 6.1765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 5.4580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4172 2.3792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2155 2.3761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 2.7908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3303 3.4837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1834 3.7667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1947 6.7615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7171 7.4969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9818 7.0193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1834 7.0760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7344 6.2542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8461 5.4320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.2018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2302 4.3557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1651 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 47 1 0 0 0 0 2 19 1 0 0 0 0 2 21 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 6 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 22 1 6 0 0 0 6 11 1 0 0 0 0 6 23 1 6 0 0 0 7 12 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 13 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 14 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 20 2 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 M END $$$$ DR0478 Dextropropoxyphene -OEChem-05042003512D 54 55 0 1 0 0 0 0 0999 V2000 3.7057 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5925 -1.3269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8397 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7057 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7057 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7057 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8397 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7057 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5718 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6454 0.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8397 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5718 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7660 -0.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9737 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7057 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4115 -0.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8191 1.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8397 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5718 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7057 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3512 0.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7588 1.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5248 1.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1737 1.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2427 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4602 -0.5693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2291 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8818 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1087 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2618 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3028 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1087 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2837 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4367 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6637 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0157 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2427 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3957 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3038 -0.9113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3441 1.7254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3028 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1087 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 0.5129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7057 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8261 -0.3573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8664 2.2794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1074 1.2381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7843 1.1780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2814 1.8962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5631 1.3933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 6 0 0 0 1 13 1 0 0 0 0 2 13 2 0 0 0 0 3 7 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 1 0 0 0 5 26 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 34 1 0 0 0 0 12 19 2 0 0 0 0 12 35 1 0 0 0 0 13 20 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 22 1 0 0 0 0 16 42 1 0 0 0 0 17 23 2 0 0 0 0 17 43 1 0 0 0 0 18 21 2 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 20 25 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 24 2 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 M END $$$$ DR0479 Dexverapamil -OEChem-05042004252D 71 72 0 1 0 0 0 0 0999 V2000 2.8660 -2.4820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.4820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0981 1.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0981 3.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 2.2500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.5981 0.5179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5179 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 1.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 0.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0981 3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0981 3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5981 3.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5981 3.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0981 3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0981 1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5981 3.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4904 -0.0926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1807 0.3059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2057 1.9946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5155 1.5960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9904 0.7734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6807 1.1719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.4810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 2.5549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 2.5549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 1.4810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4904 1.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1807 2.0380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6350 3.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7881 3.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5611 2.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2057 3.7266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5155 3.3281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2881 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2881 4.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.4451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9081 4.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -4.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.4451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0981 0.7640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7181 1.3840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0981 2.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1350 3.6720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9081 4.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0611 4.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 28 1 0 0 0 0 2 23 1 0 0 0 0 2 31 1 0 0 0 0 3 27 1 0 0 0 0 3 32 1 0 0 0 0 4 30 1 0 0 0 0 4 33 1 0 0 0 0 5 12 1 0 0 0 0 5 18 1 0 0 0 0 5 20 1 0 0 0 0 6 15 3 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 1 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 16 19 1 0 0 0 0 16 47 1 0 0 0 0 17 21 2 0 0 0 0 17 48 1 0 0 0 0 18 22 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 23 2 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 23 1 0 0 0 0 21 56 1 0 0 0 0 22 24 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 57 1 0 0 0 0 26 29 2 0 0 0 0 26 58 1 0 0 0 0 27 30 2 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 M END $$$$ DR0480 Diazepam -OEChem-05042004042D 33 35 0 0 0 0 0 0 0999 V2000 7.0444 0.0492 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5984 -2.0984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6235 -0.0740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 -0.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 -1.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5984 0.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1896 -0.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6235 -1.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8209 1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2742 0.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2742 -2.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8209 -3.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1803 -0.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1803 -1.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7765 1.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0879 1.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9990 2.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3104 2.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2660 3.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 -0.5884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 -1.3615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2670 0.6797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2670 -2.6296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2165 -3.2113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9589 -3.6778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4254 -2.9354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7160 -1.8078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2310 0.9965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4954 1.6209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5915 2.5759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8559 3.2003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4039 3.6778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 9 2 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 23 1 0 0 0 0 12 15 2 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 15 28 1 0 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 17 19 2 0 0 0 0 17 30 1 0 0 0 0 18 20 2 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 M END $$$$ DR0481 Dibutylphthalate -OEChem-05042004042D 42 42 0 0 0 0 0 0 0999 V2000 5.4641 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 13 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 14 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 17 2 0 0 0 0 12 16 1 0 0 0 0 12 18 2 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 M END $$$$ DR0488 Diclofenac sodium -OEChem-05042004152D 30 30 0 0 0 0 0 0 0999 V2000 2.0000 -1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 4 17 1 0 0 0 0 5 17 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 17 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 24 1 0 0 0 0 12 14 1 0 0 0 0 12 25 1 0 0 0 0 13 14 2 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 18 20 2 0 0 0 0 18 28 1 0 0 0 0 19 20 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 M CHG 2 3 1 4 -1 M END $$$$ DR0490 Dienogest -OEChem-05042004262D 48 51 0 1 0 0 0 0 0999 V2000 8.0319 1.9472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9750 0.7654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.6909 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -0.3091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 0.9956 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -0.8091 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 -0.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 1.1909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 0.1909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 -0.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -1.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 1.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -0.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -1.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.8648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.1543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -1.2284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.1807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -0.9230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.6659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.6659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.2238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.6056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 1.2735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 0.5832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.6909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.3109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.6909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -2.4310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -1.7351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4969 2.0954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7041 2.0135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -2.8543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -2.8512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4476 2.4073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 0.2148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 0.2302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.0273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -0.1945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -0.8812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 1 0 0 0 1 43 1 0 0 0 0 2 23 2 0 0 0 0 3 20 3 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 1 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 24 1 6 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 25 1 1 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 20 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 M END $$$$ DR0492 Diethylstilbestrol -OEChem-05042004122D 40 41 0 0 0 0 0 0 0999 V2000 4.5981 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 39 1 0 0 0 0 2 20 1 0 0 0 0 2 40 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 10 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 13 17 2 0 0 0 0 13 33 1 0 0 0 0 14 18 2 0 0 0 0 14 34 1 0 0 0 0 15 19 2 0 0 0 0 15 35 1 0 0 0 0 16 20 2 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 M END $$$$ DR0494 Diflunisal -OEChem-05042004052D 26 27 0 0 0 0 0 0 0999 V2000 6.8671 0.6550 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.6550 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 17 1 0 0 0 0 3 13 1 0 0 0 0 3 25 1 0 0 0 0 4 18 1 0 0 0 0 4 26 1 0 0 0 0 5 18 2 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 9 14 2 0 0 0 0 9 20 1 0 0 0 0 10 13 2 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 14 22 1 0 0 0 0 15 17 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 M END $$$$ DR0496 Difluprednate -OEChem-05042004112D 70 73 0 1 0 0 0 0 0999 V2000 5.0182 0.1669 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6489 -3.6684 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0319 1.6572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 0.9008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7423 1.7212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9151 0.1012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1931 2.9423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0932 -1.6217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.4008 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -0.5992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -1.0992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -0.5992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 0.7056 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5271 0.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -0.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.4008 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7510 -1.1060 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9229 -0.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -2.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.6684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7430 -2.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3340 0.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4163 -0.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9204 -0.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -1.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2415 2.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -2.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4996 3.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5480 2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5015 -0.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8060 3.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4962 -0.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.4444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -1.5185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.3758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.3758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.4708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 1.0208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.5139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -2.7211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -2.0252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.0208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1087 -2.9794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0005 0.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2087 0.4205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8320 -0.3713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 0.0780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 1.5208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.3173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3627 -0.2725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0903 -0.5979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -0.7537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9888 3.6862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2094 3.8533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0587 2.6171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8381 2.4501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2216 4.1284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3459 4.0841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3903 3.2084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5599 -1.2228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1129 -0.5423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4324 0.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13 1 1 6 0 0 0 22 2 1 6 0 0 0 14 3 1 6 0 0 0 3 30 1 0 0 0 0 17 4 1 1 0 0 0 4 56 1 0 0 0 0 5 24 2 0 0 0 0 6 28 1 0 0 0 0 6 34 1 0 0 0 0 7 30 2 0 0 0 0 8 31 2 0 0 0 0 9 34 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 21 1 1 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 37 1 6 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 12 38 1 1 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 23 1 0 0 0 0 18 25 1 1 0 0 0 18 26 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 29 2 0 0 0 0 26 55 1 0 0 0 0 27 31 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 31 1 0 0 0 0 29 60 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 35 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 34 36 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 M END $$$$ DR0497 Digitoxin -OEChem-05042004102D 118125 0 1 0 0 0 0 0999 V2000 18.3182 -1.3888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -2.4619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5591 3.4894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.9619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3186 3.7719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.4619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.4619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.4619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.4619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.4619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.4619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3144 -0.3888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.4503 -0.8921 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.5823 -0.3954 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.3105 0.6112 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.6743 -0.9058 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.6703 -1.9474 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.5785 0.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4426 1.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2556 0.9196 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.4704 -1.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2618 -0.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5744 -2.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8423 0.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7453 -0.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7370 -2.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3067 1.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6782 0.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7994 -0.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -1.9619 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.5626 1.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9731 2.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5130 2.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -1.9619 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.5108 3.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.9619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1972 -0.4619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3312 -0.9619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1972 0.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.9619 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5991 -1.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.4619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 -0.9619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 -1.9619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -0.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9619 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -1.9619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -0.9619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5369 -2.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1913 -1.3086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3168 0.0324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6768 -2.7974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3642 1.1864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9683 0.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8393 1.5844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0422 1.5813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8677 1.0182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6906 -2.5131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0791 -1.8157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0129 -1.2577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8003 -0.9970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1789 -2.9422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9771 -2.9361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3047 -0.2958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3015 0.5336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1517 0.1229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3535 0.1353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3415 -2.9782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1398 -2.9721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9267 1.6136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3043 2.2312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6867 1.6088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2981 0.0918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6805 0.7142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0582 0.0966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5926 -0.2924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1882 -0.9806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2589 -1.6508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8564 -1.6967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5114 3.0930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5132 2.2633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0153 1.8190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -2.5819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7987 -2.9368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5957 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0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6867 1.6088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3415 -2.9782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1398 -2.9721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2981 0.0918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6805 0.7142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0582 0.0966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5926 -0.2924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1882 -0.9806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2589 -1.6508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8564 -1.6967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9006 2.4158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5114 3.0930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5132 2.2633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0153 1.8190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -2.5819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7987 -2.9368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5957 -2.9368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.5819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 -0.1519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2719 0.0000 H 0 0 0 0 0 0 0 0 0 0 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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4418 2.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 3.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 2.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 4.7746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 1.4654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.9529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.2871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6648 5.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6648 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 6.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6047 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6047 0.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4326 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6266 2.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 6 7 1 0 0 0 0 6 14 2 0 0 0 0 7 15 2 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 16 2 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 M END $$$$ DR0500 Dihydrocodeine -OEChem-05042004172D 45 49 0 1 0 0 0 0 0999 V2000 2.2314 -0.1372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1607 -1.1411 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.6897 -0.6655 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5133 -1.1411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -1.1411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3370 -0.6655 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2392 0.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 0.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 -2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0922 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3370 0.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 -2.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5918 0.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 0.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8418 -1.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 1.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 2.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0597 -1.7922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0496 -1.3775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6284 -1.4640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3760 0.6366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6795 0.2987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7254 -2.6748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1239 -1.9845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9476 0.1779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5490 0.8681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2912 -3.0426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0882 -3.0426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1840 0.2157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4989 0.6449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3879 -2.2955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.3271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2957 -1.4509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 2.0222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 2.8077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 3.2122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.8322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 3.2122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 17 1 0 0 0 0 12 2 1 6 0 0 0 2 41 1 0 0 0 0 3 20 1 0 0 0 0 3 22 1 0 0 0 0 4 8 1 0 0 0 0 4 15 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 1 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 23 1 1 0 0 0 7 12 1 0 0 0 0 7 24 1 1 0 0 0 8 13 1 0 0 0 0 8 25 1 6 0 0 0 9 15 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 13 16 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 M END $$$$ DR0504 Dihydroergotamine -OEChem-05042003522D 80 87 0 1 0 0 0 0 0999 V2000 4.3933 0.5772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3710 1.1549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5851 4.5499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8554 1.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3743 -1.6248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1950 1.9754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.1448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9064 -1.6251 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.2345 -0.1215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8945 -5.8153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4717 2.1498 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2830 1.5652 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0244 -3.1666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8904 -2.6666 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4996 1.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2956 2.9704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3666 0.3751 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1063 -1.6182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1144 -2.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6617 3.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4844 3.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8610 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0084 -1.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7564 -3.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0244 -4.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2076 3.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2384 -1.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8904 -4.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7564 -4.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1624 -0.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7782 -1.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9064 -5.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1144 -4.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3743 -4.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3083 4.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0084 -6.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1063 -5.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4970 4.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2203 4.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5977 5.9551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3210 5.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5097 6.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2469 2.4986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2915 -3.5973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6298 -2.2473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9338 1.6884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6923 1.3526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7986 2.6079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5712 -1.9313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5027 -2.5584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9098 -3.2450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9685 4.0820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1582 3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5832 3.2604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4997 2.4351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4094 -0.6245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6111 -0.6214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3670 -3.2743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9685 -2.5840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7703 0.1906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3599 2.7796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8259 3.4262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5555 -0.4772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0359 -1.2107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7694 -0.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3086 0.5381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0820 -1.6756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3187 -0.8314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4744 -0.5947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5810 -4.3573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9922 -4.8932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1805 -6.3654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0108 -6.8559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5682 -6.0230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9316 4.7058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7233 4.4233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0947 6.3176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8864 6.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5721 6.9822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 12 2 1 6 0 0 0 2 67 1 0 0 0 0 3 22 2 0 0 0 0 4 23 2 0 0 0 0 5 28 2 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 6 23 1 0 0 0 0 7 11 1 0 0 0 0 7 20 1 0 0 0 0 7 22 1 0 0 0 0 8 14 1 0 0 0 0 8 24 1 0 0 0 0 8 32 1 0 0 0 0 17 9 1 6 0 0 0 9 28 1 0 0 0 0 9 61 1 0 0 0 0 10 33 1 0 0 0 0 10 35 1 0 0 0 0 10 73 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 44 1 1 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 13 26 1 0 0 0 0 13 45 1 6 0 0 0 14 25 1 0 0 0 0 14 46 1 1 0 0 0 15 21 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 22 1 0 0 0 0 16 27 1 6 0 0 0 16 49 1 0 0 0 0 17 23 1 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 18 28 1 1 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 30 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 29 2 0 0 0 0 26 34 1 0 0 0 0 27 36 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 29 30 1 0 0 0 0 29 33 1 0 0 0 0 30 35 2 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 33 37 2 0 0 0 0 34 38 2 0 0 0 0 34 71 1 0 0 0 0 35 72 1 0 0 0 0 36 39 2 0 0 0 0 36 40 1 0 0 0 0 37 38 1 0 0 0 0 37 74 1 0 0 0 0 38 75 1 0 0 0 0 39 41 1 0 0 0 0 39 76 1 0 0 0 0 40 42 2 0 0 0 0 40 77 1 0 0 0 0 41 43 2 0 0 0 0 41 78 1 0 0 0 0 42 43 1 0 0 0 0 42 79 1 0 0 0 0 43 80 1 0 0 0 0 M END $$$$ DR0507 Dihydrostreptomycin -OEChem-05042004102D 81 83 0 1 0 0 0 0 0999 V2000 7.7611 0.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 1.3829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -0.3772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6632 -0.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1787 3.4295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1495 0.8430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0330 1.7190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.1560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.1560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.1560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3453 2.0791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.1560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7337 2.7993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1863 3.3662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6068 3.9402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0209 3.9583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3810 2.2641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1920 0.4318 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8100 0.4318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5043 0.7919 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5010 1.3829 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2963 1.7701 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4553 0.4829 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0395 2.4392 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1985 1.1520 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9906 2.1302 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -1.6560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2410 0.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.6560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -3.1560 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9132 2.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.6560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -1.6560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5369 -1.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1374 3.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7118 3.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5535 -0.4374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9070 -0.1806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6332 0.1855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7825 1.9353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8356 1.3552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0450 0.2913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4921 2.7303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6592 1.5669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8616 2.7366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6213 0.7192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1547 0.1269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -2.3460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -3.4660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4148 2.5563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5488 2.6935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4117 1.8275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.2760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.0360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8564 -0.9436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2529 -0.6868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -2.8460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7535 3.6617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2784 0.2366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -1.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 -1.7386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4434 1.9106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.4660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3810 -4.1560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.7760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6210 -4.1560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0574 3.9727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7256 2.9514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2783 4.4660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2265 3.9618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6273 4.0872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6060 4.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9874 2.3930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1894 1.6744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22 1 1 1 0 0 0 23 1 1 6 0 0 0 2 22 1 0 0 0 0 2 24 1 0 0 0 0 20 3 1 6 0 0 0 30 3 1 1 0 0 0 21 4 1 6 0 0 0 4 60 1 0 0 0 0 5 30 1 0 0 0 0 5 36 1 0 0 0 0 26 6 1 1 0 0 0 6 61 1 0 0 0 0 27 7 1 6 0 0 0 7 63 1 0 0 0 0 28 8 1 6 0 0 0 8 64 1 0 0 0 0 9 31 1 0 0 0 0 9 67 1 0 0 0 0 33 10 1 6 0 0 0 10 68 1 0 0 0 0 35 11 1 1 0 0 0 11 69 1 0 0 0 0 12 37 1 0 0 0 0 12 73 1 0 0 0 0 25 13 1 1 0 0 0 13 38 2 0 0 0 0 32 14 1 1 0 0 0 14 39 1 0 0 0 0 14 62 1 0 0 0 0 29 15 1 1 0 0 0 15 40 2 0 0 0 0 16 38 1 0 0 0 0 16 74 1 0 0 0 0 16 75 1 0 0 0 0 17 38 1 0 0 0 0 17 76 1 0 0 0 0 17 77 1 0 0 0 0 18 40 1 0 0 0 0 18 78 1 0 0 0 0 18 79 1 0 0 0 0 19 40 1 0 0 0 0 19 80 1 0 0 0 0 19 81 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 21 24 1 0 0 0 0 21 31 1 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 43 1 0 0 0 0 24 34 1 6 0 0 0 24 44 1 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 27 29 1 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 32 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 35 1 0 0 0 0 33 54 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 35 36 1 0 0 0 0 35 58 1 0 0 0 0 36 37 1 6 0 0 0 36 59 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 M END $$$$ DR0509 Diltiazem hydrochloride -OEChem-05042004232D 57 58 0 1 0 0 0 0 0999 V2000 9.6598 4.9606 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5288 4.4128 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 5.5363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9304 7.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0599 1.5080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 7.2684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5288 6.6598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2408 9.2898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5539 4.6353 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1200 5.5363 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5539 6.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7513 7.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3106 6.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9304 3.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3106 5.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0183 8.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2046 6.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2046 4.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2957 2.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9416 4.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1106 6.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1106 5.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6722 2.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3181 3.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5078 9.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1964 9.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6834 2.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 6.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 6.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 0.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7587 4.0501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7901 6.0613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3226 7.3939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0877 8.1555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4470 8.5557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6819 7.7941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 7.1909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 3.8817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9088 2.8302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7150 4.5797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6464 6.3692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6464 4.7034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8988 1.5637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7050 3.3131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9295 10.4245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0533 10.3917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0860 9.5155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3791 8.9921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7888 9.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0136 10.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 7.0223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.4023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 5.7823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8481 0.3506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6518 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0024 0.8037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6598 4.9606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 57 1 0 0 0 0 2 9 1 0 0 0 0 2 15 1 0 0 0 0 10 3 1 1 0 0 0 3 28 1 0 0 0 0 4 11 2 0 0 0 0 5 27 1 0 0 0 0 5 30 1 0 0 0 0 6 28 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 16 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 1 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 18 2 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 21 1 0 0 0 0 17 37 1 0 0 0 0 18 22 1 0 0 0 0 18 38 1 0 0 0 0 19 23 1 0 0 0 0 19 39 1 0 0 0 0 20 24 2 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 27 2 0 0 0 0 23 43 1 0 0 0 0 24 27 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 28 29 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 M END $$$$ DR0511 Dinoprostone -OEChem-05042004152D 57 57 0 1 0 0 0 0 0999 V2000 10.3299 -2.1048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4820 -4.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5698 1.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 1.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0544 -0.5598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5698 -1.8261 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7608 -2.4139 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3788 -2.4139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0698 -3.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0698 -3.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8097 -2.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5698 -0.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4358 -0.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0666 -2.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4358 0.6739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3018 1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3018 2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1155 -2.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1679 2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9076 -1.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1679 3.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9565 -1.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7486 -0.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0339 4.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7976 0.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1222 -1.5446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3224 -2.8523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4758 -1.8015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0050 -3.9815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6762 -3.4938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1008 -1.5574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3211 -1.7231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0328 -0.5161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9727 -0.6361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7906 -2.5197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1955 -3.3804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8989 0.3639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5139 0.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9124 1.2816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0898 2.7565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6912 2.0663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6548 -2.8798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3799 2.0913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7784 2.7816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5272 -1.4652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9939 -0.8728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5698 1.7939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9558 4.2565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5573 3.5663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3369 -1.1994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8702 -1.7918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3682 -0.1780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8349 0.4143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3439 3.6370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5708 4.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7239 4.7109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 6 0 0 0 1 35 1 0 0 0 0 2 10 2 0 0 0 0 15 3 1 1 0 0 0 3 47 1 0 0 0 0 4 25 1 0 0 0 0 4 57 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 1 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 6 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 2 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 18 2 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 24 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 25 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 M END $$$$ DR0514 Diphenhydramine -OEChem-05042004052D 40 41 0 0 0 0 0 0 0999 V2000 3.7320 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 20 1 0 0 0 0 4 8 2 0 0 0 0 4 10 1 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 14 1 0 0 0 0 8 25 1 0 0 0 0 9 15 1 0 0 0 0 9 26 1 0 0 0 0 10 16 2 0 0 0 0 10 27 1 0 0 0 0 11 17 2 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 18 2 0 0 0 0 14 35 1 0 0 0 0 15 19 2 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 M END $$$$ DR0516 Dirithromycin -OEChem-05042004242D 136139 0 1 0 0 0 0 0999 V2000 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6230 -2.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6188 3.6563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5263 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3642 -1.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9373 3.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -4.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -5.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5263 -0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1961 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5263 -1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7942 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0263 0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0263 0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7280 0.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 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0 0 9.3267 3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0242 -2.2966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2364 3.7103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5761 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1961 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8161 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -4.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -5.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5632 -0.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3363 0.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4893 0.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2803 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -6.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -7.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -7.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -7.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -7.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -6.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5632 -0.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3363 0.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4893 0.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 5.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 5.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 7.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 26 1 0 0 0 0 24 2 1 1 0 0 0 37 2 1 1 0 0 0 21 3 1 6 0 0 0 3 92 1 0 0 0 0 23 4 1 6 0 0 0 4 93 1 0 0 0 0 5 27 1 0 0 0 0 5 39 1 0 0 0 0 28 6 1 1 0 0 0 40 6 1 1 0 0 0 7 37 1 0 0 0 0 7 46 1 0 0 0 0 8 40 1 0 0 0 0 8 49 1 0 0 0 0 9 35 1 0 0 0 0 9 53 1 0 0 0 0 38 10 1 6 0 0 0 10116 1 0 0 0 0 42 11 1 1 0 0 0 11 56 1 0 0 0 0 12 39 2 0 0 0 0 47 13 1 1 0 0 0 13128 1 0 0 0 0 14 57 1 0 0 0 0 14 58 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 0 0 0 0 15 67 1 0 0 0 0 41 16 1 1 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 59 1 1 0 0 0 18 20 1 0 0 0 0 18 29 1 1 0 0 0 18 60 1 0 0 0 0 19 22 1 0 0 0 0 19 30 1 1 0 0 0 19 61 1 0 0 0 0 20 23 1 0 0 0 0 20 62 1 6 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 21 31 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 27 1 0 0 0 0 23 33 1 0 0 0 0 24 25 1 0 0 0 0 24 65 1 0 0 0 0 25 28 1 0 0 0 0 25 34 1 6 0 0 0 25 66 1 0 0 0 0 26 35 1 1 0 0 0 26 68 1 0 0 0 0 27 36 1 1 0 0 0 27 69 1 0 0 0 0 28 32 1 0 0 0 0 28 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 32 39 1 0 0 0 0 32 44 1 1 0 0 0 32 80 1 0 0 0 0 33 81 1 0 0 0 0 33 82 1 0 0 0 0 33 83 1 0 0 0 0 34 84 1 0 0 0 0 34 85 1 0 0 0 0 34 86 1 0 0 0 0 35 87 1 0 0 0 0 35 88 1 0 0 0 0 36 48 1 0 0 0 0 36 89 1 0 0 0 0 36 90 1 0 0 0 0 37 38 1 0 0 0 0 37 91 1 0 0 0 0 38 41 1 0 0 0 0 38 94 1 0 0 0 0 40 43 1 0 0 0 0 40 95 1 0 0 0 0 41 45 1 0 0 0 0 41 96 1 0 0 0 0 42 43 1 0 0 0 0 42 47 1 0 0 0 0 42 50 1 0 0 0 0 43 97 1 0 0 0 0 43 98 1 0 0 0 0 44 99 1 0 0 0 0 44100 1 0 0 0 0 44101 1 0 0 0 0 45 46 1 0 0 0 0 45102 1 0 0 0 0 45103 1 0 0 0 0 46 51 1 1 0 0 0 46104 1 0 0 0 0 47 49 1 0 0 0 0 47105 1 0 0 0 0 48107 1 0 0 0 0 48108 1 0 0 0 0 48109 1 0 0 0 0 49 52 1 6 0 0 0 49106 1 0 0 0 0 50110 1 0 0 0 0 50111 1 0 0 0 0 50112 1 0 0 0 0 51113 1 0 0 0 0 51114 1 0 0 0 0 51115 1 0 0 0 0 52117 1 0 0 0 0 52118 1 0 0 0 0 52119 1 0 0 0 0 53 57 1 0 0 0 0 53120 1 0 0 0 0 53121 1 0 0 0 0 54122 1 0 0 0 0 54123 1 0 0 0 0 54124 1 0 0 0 0 55125 1 0 0 0 0 55126 1 0 0 0 0 55127 1 0 0 0 0 56129 1 0 0 0 0 56130 1 0 0 0 0 56131 1 0 0 0 0 57132 1 0 0 0 0 57133 1 0 0 0 0 58134 1 0 0 0 0 58135 1 0 0 0 0 58136 1 0 0 0 0 M END $$$$ DR0518 Disopyramide phosphate -OEChem-05042004052D 62 62 0 1 0 0 0 0 0999 V2000 3.5115 0.8660 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 7.0230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3775 1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6454 0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0115 1.7320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0115 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 7.0230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 9.3890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 8.3890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 7.8890 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4030 7.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 7.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 6.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 7.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 6.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 8.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 7.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 6.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 5.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 7.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 8.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5369 6.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 6.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5369 9.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5369 5.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 5.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5369 10.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 4.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 10.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 10.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9856 8.1010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2953 8.4996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3204 6.8109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0106 6.4124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7130 6.6939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7130 7.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 5.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0230 6.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 6.7769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 5.6009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5930 4.7540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4399 4.9809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 7.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0230 7.8890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 8.5090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4399 9.0650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5930 9.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 8.4450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 6.6990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8059 6.6990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 9.0790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 8.0790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 9.0090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 5.0790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8059 5.0790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 10.6990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 4.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8059 10.6990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 11.5090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9144 1.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1085 0.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3215 2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 2 17 2 0 0 0 0 3 60 1 0 0 0 0 4 61 1 0 0 0 0 5 62 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 16 1 0 0 0 0 8 29 2 0 0 0 0 9 17 1 0 0 0 0 9 52 1 0 0 0 0 9 53 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 35 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 36 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 24 2 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 25 1 0 0 0 0 22 49 1 0 0 0 0 23 26 2 0 0 0 0 23 50 1 0 0 0 0 24 27 1 0 0 0 0 24 51 1 0 0 0 0 25 28 2 0 0 0 0 25 54 1 0 0 0 0 26 28 1 0 0 0 0 26 55 1 0 0 0 0 27 30 2 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 M END $$$$ DR0519 Disulfiram -OEChem-05042004052D 36 35 0 0 0 0 0 0 0999 V2000 6.3301 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 14 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 M END $$$$ DR0520 Docetaxel -OEChem-05042003562D 111116 0 1 0 0 0 0 0999 V2000 5.1483 -6.0952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3178 -4.4857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0057 -3.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4821 -2.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -3.4386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8690 -2.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5446 -0.6558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5875 0.1252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6038 -5.6460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4245 -2.6398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3628 1.3499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0017 1.5394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5863 4.2477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2593 4.6960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8110 3.0229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1755 -3.5934 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3274 -4.6239 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2517 -3.2107 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5059 -5.2643 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0994 -3.2107 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4821 -2.2868 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4156 -3.8320 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5436 -4.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0994 -1.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9766 -5.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8690 -2.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1552 -1.5451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1755 -0.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3278 -2.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2517 -1.3629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8804 -0.5819 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9172 -0.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3971 -0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2102 -1.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6897 0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6259 -5.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0019 -3.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9560 -6.1795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3287 1.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5755 -4.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0358 1.7982 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5717 -4.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1530 -5.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7770 2.7641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1453 -5.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7266 -6.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7228 -6.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4841 3.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4500 3.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2253 4.4372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5522 3.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1571 3.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9324 5.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8983 4.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3275 5.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0687 6.1795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3616 4.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2934 5.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9608 -3.9186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9897 -5.9396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6773 -2.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9201 -4.2046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9243 -4.8355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4078 -5.4707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3585 -5.9379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4645 -5.0669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5297 -2.0392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7099 -1.2681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5650 -2.2552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7550 -2.5907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0905 -3.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3726 -0.7548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4806 -0.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9959 -0.4126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5575 0.3468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7982 -0.0916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3707 -1.6642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8091 -0.9048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0498 -0.4664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7921 -1.7499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.8104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2935 0.8077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5487 1.2704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0860 0.5256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7050 -0.0569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 -5.7642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5406 -6.6399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4163 -6.5949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4742 2.2366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8337 -3.7161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5353 -5.3257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6165 3.3630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7630 -5.0431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4646 -6.6527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1622 0.9405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0784 -6.5114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3726 2.5845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6105 2.6135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6264 4.5976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7560 3.7590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7719 5.7431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3367 5.3238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6675 6.3400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9082 6.7784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4698 6.0191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2011 5.5537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7627 4.7943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5220 4.3559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4539 4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8923 5.6329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1330 6.0713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 25 1 0 0 0 0 17 2 1 1 0 0 0 2 36 1 0 0 0 0 20 3 1 1 0 0 0 3 37 1 0 0 0 0 21 4 1 6 0 0 0 4 80 1 0 0 0 0 22 5 1 6 0 0 0 5 81 1 0 0 0 0 6 26 2 0 0 0 0 30 7 1 6 0 0 0 7 85 1 0 0 0 0 31 8 1 1 0 0 0 8 39 1 0 0 0 0 9 36 2 0 0 0 0 10 37 2 0 0 0 0 11 39 2 0 0 0 0 41 12 1 1 0 0 0 12 95 1 0 0 0 0 13 51 1 0 0 0 0 13 55 1 0 0 0 0 14 51 2 0 0 0 0 44 15 1 1 0 0 0 15 51 1 0 0 0 0 15 97 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 16 59 1 1 0 0 0 17 19 1 0 0 0 0 17 25 1 0 0 0 0 18 22 1 0 0 0 0 18 26 1 0 0 0 0 18 29 1 6 0 0 0 19 23 1 0 0 0 0 19 60 1 1 0 0 0 20 21 1 0 0 0 0 20 61 1 0 0 0 0 21 24 1 0 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 22 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 28 1 0 0 0 0 24 33 1 0 0 0 0 24 34 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 30 1 0 0 0 0 28 32 2 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 31 32 1 0 0 0 0 31 73 1 0 0 0 0 32 35 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 35 82 1 0 0 0 0 35 83 1 0 0 0 0 35 84 1 0 0 0 0 36 38 1 0 0 0 0 37 40 1 0 0 0 0 38 86 1 0 0 0 0 38 87 1 0 0 0 0 38 88 1 0 0 0 0 39 41 1 0 0 0 0 40 42 2 0 0 0 0 40 43 1 0 0 0 0 41 44 1 0 0 0 0 41 89 1 0 0 0 0 42 45 1 0 0 0 0 42 90 1 0 0 0 0 43 46 2 0 0 0 0 43 91 1 0 0 0 0 44 48 1 0 0 0 0 44 92 1 0 0 0 0 45 47 2 0 0 0 0 45 93 1 0 0 0 0 46 47 1 0 0 0 0 46 94 1 0 0 0 0 47 96 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 49 52 1 0 0 0 0 49 98 1 0 0 0 0 50 53 2 0 0 0 0 50 99 1 0 0 0 0 52 54 2 0 0 0 0 52100 1 0 0 0 0 53 54 1 0 0 0 0 53101 1 0 0 0 0 54102 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 55 58 1 0 0 0 0 56103 1 0 0 0 0 56104 1 0 0 0 0 56105 1 0 0 0 0 57106 1 0 0 0 0 57107 1 0 0 0 0 57108 1 0 0 0 0 58109 1 0 0 0 0 58110 1 0 0 0 0 58111 1 0 0 0 0 M END $$$$ DR0521 SC-411 -OEChem-05042004122D 56 55 0 0 0 0 0 0 0999 V2000 4.2690 3.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 2.4651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 2.4651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9885 2.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3871 1.3574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3871 0.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9885 -0.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 -0.5851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 -0.5851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 3.9150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 3.9150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 -0.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 0.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 -1.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 -0.9523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 -3.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 -2.4774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0230 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 56 1 0 0 0 0 2 23 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 23 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 10 2 0 0 0 0 8 35 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 2 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 2 0 0 0 0 13 41 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 2 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 2 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 M END $$$$ DR0522 Dofetilide -OEChem-05042004272D 56 57 0 1 0 0 0 0 0999 V2000 7.1962 6.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 7.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 5.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -7.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -5.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.3301 5.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 6.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 7.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 7.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -6.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -7.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -7.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 9 1 0 0 0 0 1 28 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 10 1 0 0 0 0 2 29 1 0 0 0 0 3 15 1 0 0 0 0 3 22 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 9 19 1 0 0 0 0 9 45 1 0 0 0 0 10 23 1 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 18 21 2 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M END $$$$ DR0524 Dolasetron mesylate -OEChem-05042004272D 56 58 0 1 0 0 0 0 0999 V2000 5.0003 1.0369 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5236 7.6565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 8.6352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6352 5.9280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8663 1.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5003 1.9030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5003 0.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0003 11.6067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4587 8.8503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5708 7.4864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9979 7.3449 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0204 8.4233 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4027 7.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0028 6.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9419 8.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0692 6.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9416 8.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5257 7.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7397 9.0525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9534 8.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0784 6.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0763 6.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7105 6.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6069 7.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6391 6.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5678 5.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4248 5.8761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3535 4.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2821 4.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1342 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0522 6.4967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3588 9.2031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8960 7.0101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 6.3762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3581 6.2684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9451 8.6839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3006 7.5582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7962 6.3464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6071 6.5947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5078 8.5188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8641 8.8813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7650 8.1641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0147 9.6082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2442 9.4251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3767 8.3052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0465 7.8840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9921 4.9035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0005 6.1063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2650 3.9015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7692 4.5029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 1.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5973 0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4442 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4032 1.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5372 11.9167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4633 11.9167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 30 1 0 0 0 0 2 18 1 0 0 0 0 2 21 1 0 0 0 0 3 20 2 0 0 0 0 4 21 2 0 0 0 0 5 54 1 0 0 0 0 8 55 1 0 0 0 0 8 56 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 19 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 46 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 31 1 1 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 12 32 1 6 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 20 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 45 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 47 1 0 0 0 0 27 29 1 0 0 0 0 27 48 1 0 0 0 0 28 29 2 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 M END $$$$ DR0526 Dolutegravir sodium -OEChem-05042004132D 49 51 0 1 0 0 0 0 0999 V2000 4.6420 4.5360 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 4.5961 -1.5294 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8757 -4.5360 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.0106 0.9568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2506 3.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5022 4.0260 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7205 3.0156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 1.4639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1166 2.4914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3846 1.4914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7243 -0.0327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1166 1.4914 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0106 3.0261 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9166 2.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2506 0.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9166 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2506 2.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3846 2.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9990 4.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4906 0.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4906 3.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5846 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5846 2.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7205 0.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 -0.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -1.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 -3.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0038 -3.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -3.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1101 0.6415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4695 3.3288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5275 2.4062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1257 3.0959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8521 0.5165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6491 0.5165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1257 0.8869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5275 1.5767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6190 4.0332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9918 4.6460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3790 4.0189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4978 0.3368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 -0.3406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6459 0.0457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 -0.6461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -1.7314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2740 -3.3406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4681 -3.3514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 27 1 0 0 0 0 3 31 1 0 0 0 0 4 12 1 0 0 0 0 4 16 1 0 0 0 0 5 17 2 0 0 0 0 6 21 1 0 0 0 0 7 23 2 0 0 0 0 8 24 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 10 20 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 44 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 6 0 0 0 13 14 1 0 0 0 0 13 19 1 6 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 18 21 2 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 22 2 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 28 47 1 0 0 0 0 29 31 2 0 0 0 0 29 48 1 0 0 0 0 30 31 1 0 0 0 0 30 49 1 0 0 0 0 M CHG 2 1 1 6 -1 M END $$$$ DR0527 KW-5338 -OEChem-05042004052D 54 58 0 0 0 0 0 0 0999 V2000 2.0000 -4.6027 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -3.6027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6837 0.7058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4763 0.0536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -2.7980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -4.4074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0546 2.3671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6547 2.1933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 -1.8475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1871 -1.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 -1.6412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4978 -0.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 -0.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7870 1.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7654 1.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -3.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0761 2.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4597 3.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7916 1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4539 3.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0562 4.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0445 3.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6467 4.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6409 4.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2690 -2.3089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6402 -0.8111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8046 -1.5911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8540 -2.2609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4473 -1.7286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4772 0.4670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8840 -0.0653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6910 -0.9827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5267 -0.2028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7664 1.6238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1731 1.0914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7860 0.5907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3793 1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0556 2.7805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4623 2.2482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 -4.9968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.9827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.2227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2198 1.9382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4398 4.2567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6608 3.9069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3965 5.5640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0071 5.3891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 17 2 0 0 0 0 3 24 2 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 6 46 1 0 0 0 0 7 18 1 0 0 0 0 7 22 1 0 0 0 0 7 24 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 18 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 20 23 2 0 0 0 0 20 47 1 0 0 0 0 21 26 2 0 0 0 0 21 48 1 0 0 0 0 22 25 1 0 0 0 0 22 27 2 0 0 0 0 23 26 1 0 0 0 0 23 49 1 0 0 0 0 25 28 2 0 0 0 0 27 29 1 0 0 0 0 27 51 1 0 0 0 0 28 30 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 M END $$$$ DR0530 Donepezil hydrochloride -OEChem-05042004202D 59 61 0 1 0 0 0 0 0999 V2000 5.1840 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4750 9.1204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 6.3652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 8.3652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2479 4.7671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2479 6.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7479 7.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7479 7.3652 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2479 6.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7479 5.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7479 5.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2479 4.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1643 6.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1643 8.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 6.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 7.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7479 3.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3521 6.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3521 8.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7479 3.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 6.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 7.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2479 3.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2479 4.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2479 3.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2479 4.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7479 3.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 5.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 9.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5579 7.0361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3305 7.5772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6402 7.9757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0296 6.8128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8305 6.7112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1402 7.1097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2730 6.0316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2730 5.2346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2228 5.2346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2228 6.0316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6653 4.5550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3556 4.1565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9133 5.9935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7017 6.2512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1653 3.6890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8556 3.2905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3521 5.7452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3521 8.9852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9379 2.4981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9379 5.3040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5579 2.4981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5579 5.3040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3679 3.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.3652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 4.7452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2400 5.3652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2400 9.3652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 9.9852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 9.3652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1840 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 59 1 0 0 0 0 2 14 2 0 0 0 0 3 21 1 0 0 0 0 3 28 1 0 0 0 0 4 22 1 0 0 0 0 4 29 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 21 1 0 0 0 0 18 46 1 0 0 0 0 19 22 1 0 0 0 0 19 47 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 22 2 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 26 2 0 0 0 0 24 49 1 0 0 0 0 25 27 2 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 M END $$$$ DR0532 Dopamine hydrochloride -OEChem-05042004252D 24 23 0 0 0 0 0 0 0999 V2000 2.2020 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 7.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 6.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 3.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6116 4.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2131 5.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3905 3.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7890 3.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 6.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 7.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2020 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 10 1 0 0 0 0 2 22 1 0 0 0 0 3 12 1 0 0 0 0 3 23 1 0 0 0 0 4 7 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 9 11 2 0 0 0 0 9 18 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 M END $$$$ DR0533 Doravirine -OEChem-05042004212D 40 42 0 0 0 0 0 0 0999 V2000 2.0000 1.6344 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 2.6344 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.6344 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 2.6344 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6394 -2.0975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.3656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9757 -1.4588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1667 -2.8601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1448 -3.0680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6448 -2.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 -0.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -1.2579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -1.9482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.1756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7901 -0.6096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3125 0.1258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5772 -0.3518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3970 -3.6344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.2544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 21 1 0 0 0 0 3 21 1 0 0 0 0 4 21 1 0 0 0 0 5 16 1 0 0 0 0 5 23 1 0 0 0 0 6 15 2 0 0 0 0 7 20 2 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 9 14 1 0 0 0 0 9 20 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 20 1 0 0 0 0 11 37 1 0 0 0 0 12 29 3 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 24 38 1 0 0 0 0 25 27 1 0 0 0 0 25 39 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 28 2 0 0 0 0 28 40 1 0 0 0 0 M END $$$$ DR0534 Doripenem -OEChem-05042004282D 51 53 0 1 0 0 0 0 0999 V2000 7.6567 -1.9134 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.0931 3.1121 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4040 -3.1261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 -0.9576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3561 -3.8814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7088 -4.4166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0876 3.2166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0986 3.0076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1179 -2.4134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3592 0.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1976 2.1176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9886 4.1066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1179 -1.4134 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1096 -1.4093 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0690 -1.1044 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1096 -2.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6567 -1.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -2.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4040 -0.7007 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3780 -0.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1567 -1.0474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7500 -0.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4931 0.5353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1513 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6648 0.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3780 -3.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3886 1.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9866 -0.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3240 -1.7338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6305 -0.6660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9665 -0.2614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9676 -0.3449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5696 0.4363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7883 0.0382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5376 -1.0150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3856 0.3677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2131 -0.4438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0131 0.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1513 -1.5629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7679 -1.0077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2633 0.1030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8265 0.8632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0662 0.4264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9256 0.2875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1168 2.0871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7926 1.3589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7640 1.8654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5477 -4.4711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4902 4.4711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4222 4.3588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 21 1 1 1 0 0 0 2 7 2 0 0 0 0 2 8 2 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 16 2 0 0 0 0 19 4 1 6 0 0 0 4 47 1 0 0 0 0 5 26 1 0 0 0 0 5 49 1 0 0 0 0 6 26 2 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 44 1 0 0 0 0 11 27 1 0 0 0 0 11 48 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 6 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 14 29 1 1 0 0 0 15 17 1 0 0 0 0 15 20 1 1 0 0 0 15 30 1 0 0 0 0 17 18 2 0 0 0 0 18 26 1 0 0 0 0 19 25 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 27 1 1 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 M END $$$$ DR0536 Dorzolamide hydrochloride -OEChem-05042004272D 37 37 0 1 0 0 0 0 0999 V2000 2.9874 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 3.3631 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0812 3.5583 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6648 4.3631 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7690 2.4970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 2.4970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6648 5.3631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6648 3.3631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.3631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6648 4.3631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.8631 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2690 5.3631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4030 4.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 3.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 3.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0812 5.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6648 4.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 7.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.2431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 5.6731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 5.4457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 4.7554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 3.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 2.8261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 6.6731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2738 5.7571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 6.9707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 6.2805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0230 7.8631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 8.4831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 7.8631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9748 4.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9748 3.8261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9874 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 11 1 0 0 0 0 2 15 1 0 0 0 0 3 15 1 0 0 0 0 3 18 1 0 0 0 0 4 7 2 0 0 0 0 4 8 2 0 0 0 0 4 10 1 0 0 0 0 4 18 1 0 0 0 0 12 9 1 6 0 0 0 9 19 1 0 0 0 0 9 28 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 1 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 17 18 2 0 0 0 0 17 29 1 0 0 0 0 19 20 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 M END $$$$ DR0538 Dotarizine -OEChem-05042004202D 67 71 0 0 0 0 0 0 0999 V2000 6.8301 1.9758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9993 3.5849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5870 3.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8083 2.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 3.1782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7949 4.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6359 3.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0518 5.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8928 3.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1007 4.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.0756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.7659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.7659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.0756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.5505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -2.2408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.2408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.5505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.4244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.7341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.7592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.4495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.9244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.2341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8731 1.5671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4283 2.1837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5192 3.0493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1044 3.7679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -4.9682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.9682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3846 4.6807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5070 2.5955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.7782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.7782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.3482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1806 5.7647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3031 3.6794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.9682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.9682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6399 5.2640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 13 1 0 0 0 0 2 18 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 8 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 11 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 16 1 0 0 0 0 14 19 2 0 0 0 0 14 21 1 0 0 0 0 15 20 2 0 0 0 0 15 22 1 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 25 1 0 0 0 0 19 53 1 0 0 0 0 20 26 1 0 0 0 0 20 54 1 0 0 0 0 21 27 2 0 0 0 0 21 55 1 0 0 0 0 22 28 2 0 0 0 0 22 56 1 0 0 0 0 23 29 1 0 0 0 0 23 57 1 0 0 0 0 24 30 2 0 0 0 0 24 58 1 0 0 0 0 25 31 2 0 0 0 0 25 59 1 0 0 0 0 26 32 2 0 0 0 0 26 60 1 0 0 0 0 27 31 1 0 0 0 0 27 61 1 0 0 0 0 28 32 1 0 0 0 0 28 62 1 0 0 0 0 29 33 2 0 0 0 0 29 63 1 0 0 0 0 30 33 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 M END $$$$ DR0539 NSC-172130 -OEChem-05042004322D 44 45 0 0 0 0 0 0 0999 V2000 2.9747 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9748 9.3559 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7427 4.1652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4747 7.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5738 7.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3757 7.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3513 8.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6087 5.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4747 6.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6087 4.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9747 9.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5982 8.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8212 6.8790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3608 8.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1283 6.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5887 8.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8235 7.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5917 8.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1259 7.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3578 8.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7427 3.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8766 4.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3966 6.2479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9981 5.5576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0117 5.8552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8207 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2193 4.7729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1127 9.9603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4162 9.6249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9662 6.2761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2298 9.5024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9833 6.2761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7197 9.5024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3707 6.7549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 8.3789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5788 6.7548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9495 8.3788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1227 3.1653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7426 2.5452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3627 3.1652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1866 5.2022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3397 4.9753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5666 4.1283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9748 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 44 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 10 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 2 0 0 0 0 5 7 1 0 0 0 0 5 13 2 0 0 0 0 6 12 1 0 0 0 0 6 15 2 0 0 0 0 7 11 1 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 14 31 1 0 0 0 0 15 19 1 0 0 0 0 15 32 1 0 0 0 0 16 20 1 0 0 0 0 16 33 1 0 0 0 0 17 18 2 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 M END $$$$ DR0541 Doxapram hydrochloride -OEChem-05042004242D 60 62 0 1 0 0 0 0 0999 V2000 3.9256 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3247 7.5921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9304 3.2005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0848 7.8709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7549 4.8185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5848 6.3320 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5848 6.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8938 7.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1726 5.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2758 7.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5848 5.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5945 6.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1671 5.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0848 8.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7188 4.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9788 6.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4508 4.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2199 5.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3481 3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7494 4.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9508 9.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9359 3.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3372 4.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7188 3.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9886 6.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4508 3.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2296 5.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5848 3.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6140 5.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3033 5.7796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4602 7.0309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2038 7.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6153 5.2512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3435 4.9271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7243 5.8994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9962 6.2235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8727 9.4535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4742 8.7632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1818 5.1420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2111 7.5558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9877 5.1420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6016 4.7771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8341 4.2517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9174 3.4590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3066 5.1949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5785 5.5191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2608 8.8340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4877 9.6809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6408 9.9078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3787 2.8242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1068 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8512 3.7674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7679 4.5601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1818 3.5220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6069 7.3303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9877 3.5220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9974 4.5517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5848 2.7120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.8283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9256 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 60 1 0 0 0 0 2 10 2 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 13 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 30 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 21 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 24 1 0 0 0 0 15 39 1 0 0 0 0 16 25 1 0 0 0 0 16 40 1 0 0 0 0 17 26 2 0 0 0 0 17 41 1 0 0 0 0 18 27 2 0 0 0 0 18 42 1 0 0 0 0 19 22 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 23 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 28 2 0 0 0 0 24 54 1 0 0 0 0 25 29 2 0 0 0 0 25 55 1 0 0 0 0 26 28 1 0 0 0 0 26 56 1 0 0 0 0 27 29 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 M END $$$$ DR0542 Doxazosin -OEChem-05042004052D 58 62 0 1 0 0 0 0 0999 V2000 12.4602 1.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4602 -0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 2.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 0.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.6192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 1.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -2.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 1.4050 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2641 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3263 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3263 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 0.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2202 1.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 -1.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2202 -0.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1263 1.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1263 0.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 1.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3947 2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5976 2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0742 -0.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4728 0.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9181 1.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5195 1.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5976 -0.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3947 -0.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 2.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9836 0.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3822 -0.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 1.0596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2130 2.5596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 -2.2496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2130 -0.7496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6620 1.7379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6620 0.0721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 -2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8611 -2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4918 1.4268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8742 2.0491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2518 1.4315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -0.5844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -0.8146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 -1.6606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 19 1 0 0 0 0 2 18 1 0 0 0 0 2 21 1 0 0 0 0 3 15 2 0 0 0 0 4 28 1 0 0 0 0 4 32 1 0 0 0 0 5 29 1 0 0 0 0 5 33 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 8 17 2 0 0 0 0 8 20 1 0 0 0 0 9 17 1 0 0 0 0 9 23 2 0 0 0 0 10 23 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 25 2 0 0 0 0 20 22 1 0 0 0 0 20 24 2 0 0 0 0 21 27 2 0 0 0 0 22 23 1 0 0 0 0 22 26 2 0 0 0 0 24 28 1 0 0 0 0 24 45 1 0 0 0 0 25 30 1 0 0 0 0 25 46 1 0 0 0 0 26 29 1 0 0 0 0 26 47 1 0 0 0 0 27 31 1 0 0 0 0 27 48 1 0 0 0 0 28 29 2 0 0 0 0 30 31 2 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 M END $$$$ DR0544 Doxepin hydrochloride -OEChem-05042004242D 44 45 0 0 0 0 0 0 0999 V2000 2.9747 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9748 9.3559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7427 4.1652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4747 7.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5738 7.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3757 7.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3513 8.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6087 5.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4747 6.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6087 4.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9747 9.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5982 8.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8212 6.8790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3608 8.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1283 6.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5887 8.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8235 7.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5917 8.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1259 7.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3578 8.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7427 3.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8766 4.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3966 6.2479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9981 5.5576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0117 5.8552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8207 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2193 4.7729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1127 9.9603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4162 9.6249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9662 6.2761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2298 9.5024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9833 6.2761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7197 9.5024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3707 6.7549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 8.3789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5788 6.7548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9495 8.3788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1227 3.1653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7426 2.5452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3627 3.1652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1866 5.2022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3397 4.9753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5666 4.1283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9748 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 44 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 10 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 2 0 0 0 0 5 7 1 0 0 0 0 5 13 2 0 0 0 0 6 12 1 0 0 0 0 6 15 2 0 0 0 0 7 11 1 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 14 31 1 0 0 0 0 15 19 1 0 0 0 0 15 32 1 0 0 0 0 16 20 1 0 0 0 0 16 33 1 0 0 0 0 17 18 2 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 M END $$$$ DR0545 Doxofylline -OEChem-05042004152D 33 35 0 0 0 0 0 0 0999 V2000 7.2418 2.4372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5754 0.8539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.5628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.3676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.4372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.2419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 1.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 1.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2361 2.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4423 1.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.4372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.4372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8344 1.9378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2411 1.4054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4441 2.0068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8528 2.3946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2372 2.9509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6935 0.7856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0323 1.5430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -0.4372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 -2.4372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.0572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -2.4372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.0998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 15 2 0 0 0 0 4 17 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 8 12 1 0 0 0 0 8 16 2 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 16 27 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 M END $$$$ DR0546 Doxorubicin -OEChem-05042004062D 68 72 0 1 0 0 0 0 0999 V2000 6.0010 -0.9435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2925 -3.8691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.9435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8878 0.5637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3748 -1.3961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8058 -4.7273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8056 -4.6965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7143 2.1049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2616 0.1112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5769 3.7276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.9435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4435 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7791 -2.9954 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8711 -2.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6710 -2.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7711 -0.9261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6429 -1.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4435 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9435 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -2.4435 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -1.4435 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7596 0.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2924 -3.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5031 -0.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6198 0.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4915 0.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2923 -3.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5917 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3956 0.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4835 2.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3916 1.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4543 3.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3333 2.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3833 3.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3291 3.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5538 4.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3307 -1.7545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2598 -2.3814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 -3.0696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8957 -3.0352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2788 -2.3348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -1.7535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 -3.0261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 -2.3358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -3.2535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.0635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.8235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6726 -3.8786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 -0.4065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 -1.4804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.2535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -4.2535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8716 -3.6172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1752 -3.2294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8807 1.1837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3820 -2.0160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8702 1.8816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4255 -4.6869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3737 4.4282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8636 3.5908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1736 4.7416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5394 5.3471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9340 4.7130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13 1 1 6 0 0 0 19 1 1 1 0 0 0 2 19 1 0 0 0 0 2 23 1 0 0 0 0 14 3 1 6 0 0 0 3 51 1 0 0 0 0 22 4 1 6 0 0 0 4 59 1 0 0 0 0 5 24 1 0 0 0 0 5 60 1 0 0 0 0 6 26 1 0 0 0 0 6 61 1 0 0 0 0 7 25 2 0 0 0 0 8 30 1 0 0 0 0 8 63 1 0 0 0 0 9 31 2 0 0 0 0 10 32 2 0 0 0 0 11 35 1 0 0 0 0 11 39 1 0 0 0 0 21 12 1 6 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 29 1 6 0 0 0 23 50 1 0 0 0 0 24 27 2 0 0 0 0 25 30 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 2 0 0 0 0 36 38 2 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 39 66 1 0 0 0 0 39 67 1 0 0 0 0 39 68 1 0 0 0 0 M END $$$$ DR0547 Doxycycline -OEChem-05042004192D 56 59 0 1 0 0 0 0 0999 V2000 6.9338 -1.9246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 1.5754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 2.0754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8427 2.0536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 2.1100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -0.9488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5194 2.1530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4075 2.0995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1854 -1.9592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 0.6029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 -0.4246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7998 -0.4246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9338 -0.9246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0678 0.5754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1738 -0.9593 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6938 -0.9593 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7998 0.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 1.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1738 1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5998 -0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2678 -0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6938 1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2678 0.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5998 0.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -1.9592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5310 -1.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3252 -2.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0572 -2.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5310 1.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 1.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4748 -0.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4748 0.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8039 0.0004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7933 -1.2746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3969 -1.2346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7149 -1.2620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2277 -1.2745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.9521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6750 -2.5792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3022 -1.9664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4707 -2.2346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6693 2.0503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5238 -1.6223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0090 -1.9359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7919 -2.7854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6414 -3.0025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7534 -2.9897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5976 -2.7530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3609 -1.9087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2334 2.1683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2155 2.4261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0105 -0.7792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0105 0.9299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5334 -0.0171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0528 2.4692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13 1 1 6 0 0 0 1 41 1 0 0 0 0 14 2 1 6 0 0 0 2 42 1 0 0 0 0 3 18 2 0 0 0 0 4 19 1 0 0 0 0 4 50 1 0 0 0 0 5 22 1 0 0 0 0 5 51 1 0 0 0 0 6 21 2 0 0 0 0 7 29 1 0 0 0 0 7 56 1 0 0 0 0 8 30 2 0 0 0 0 15 9 1 6 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 30 1 0 0 0 0 10 54 1 0 0 0 0 10 55 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 6 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 34 1 6 0 0 0 13 35 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 21 1 0 0 0 0 15 36 1 0 0 0 0 16 20 1 0 0 0 0 16 25 1 6 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 30 1 0 0 0 0 24 29 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 31 2 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 32 2 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 M END $$$$ DR0548 Dronabinol -OEChem-05042003572D 53 55 0 1 0 0 0 0 0999 V2000 8.9942 -2.1016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2458 0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -0.6016 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9942 -0.1016 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8602 -1.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7702 -0.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7783 0.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9781 0.9399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8762 1.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -1.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3602 -2.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8602 -1.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2342 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2342 -2.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8723 2.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3282 -1.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3282 -0.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 -1.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -1.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5931 -1.0323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7270 0.3290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9748 -0.6801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3819 0.0066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3883 0.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9918 1.5289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4377 1.2437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8233 -2.7776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6702 -3.0046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8972 -2.1576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8602 -2.2216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4802 -1.6016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8602 -0.9816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2414 -2.7562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4923 2.4700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8699 3.0876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2523 2.4652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7924 -0.2687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0674 -2.6022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8644 -2.5992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9928 -1.1526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1958 -1.1557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7125 1.2492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3353 -2.6089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1324 -2.6059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2608 -1.1593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4637 -1.1624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 -1.6034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.4512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3121 -2.6748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 14 1 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 24 1 6 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 25 1 1 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 7 14 2 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 2 0 0 0 0 9 30 1 0 0 0 0 10 16 1 0 0 0 0 11 15 2 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 M END $$$$ DR0550 Dronedarone hydrochloride -OEChem-05042004002D 85 86 0 0 0 0 0 0 0999 V2000 7.7578 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.2675 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8133 3.9628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0380 7.3477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4561 7.2671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 6.1336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 4.4015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6163 9.6611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.7675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9270 10.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2841 8.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6378 9.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9055 10.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2627 9.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3271 8.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2161 11.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9305 8.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3486 8.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3969 4.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8133 5.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3969 4.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 5.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1946 11.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9090 8.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8969 3.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 4.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1240 6.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8969 3.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 5.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1024 6.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0595 7.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 3.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4131 7.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7703 5.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3916 7.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7488 6.1909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3969 3.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 4.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9064 11.2313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3132 10.6990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7578 8.5892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5154 8.3416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6172 10.0746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0240 9.5423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9260 10.1982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5193 10.7305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7890 9.4507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0314 9.6983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3477 7.8848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9410 8.4171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1956 12.3881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6023 11.8558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4041 8.0511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1618 7.8035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3281 8.9178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7348 8.3855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9795 4.9796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2892 5.3781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3143 3.6895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0046 3.2909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3225 11.3680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8013 12.1025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0668 12.5813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0369 7.9783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5157 8.7128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7811 9.1917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4795 4.1136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7892 4.5121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 6.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 3.1475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.9575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9990 8.1410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5777 5.3954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5842 8.4751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1629 5.7295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8600 2.7255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7069 2.4986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9338 3.3455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 5.3045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.4575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 4.2306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7578 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 85 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 9 1 0 0 0 0 2 40 1 0 0 0 0 3 19 1 0 0 0 0 3 26 1 0 0 0 0 4 18 1 0 0 0 0 4 31 1 0 0 0 0 5 27 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 32 1 0 0 0 0 9 81 1 0 0 0 0 10 13 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 14 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 15 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 16 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 17 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 18 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 23 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 24 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 27 1 0 0 0 0 21 25 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 26 2 0 0 0 0 22 29 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 25 28 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 33 1 0 0 0 0 27 30 1 0 0 0 0 28 39 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 32 2 0 0 0 0 29 71 1 0 0 0 0 30 35 2 0 0 0 0 30 36 1 0 0 0 0 31 37 2 0 0 0 0 31 38 1 0 0 0 0 32 34 1 0 0 0 0 33 34 2 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 35 37 1 0 0 0 0 35 74 1 0 0 0 0 36 38 2 0 0 0 0 36 75 1 0 0 0 0 37 76 1 0 0 0 0 38 77 1 0 0 0 0 39 78 1 0 0 0 0 39 79 1 0 0 0 0 39 80 1 0 0 0 0 40 82 1 0 0 0 0 40 83 1 0 0 0 0 40 84 1 0 0 0 0 M END $$$$ DR0551 Drospirenone -OEChem-05042004262D 57 63 0 1 0 0 0 0 0999 V2000 4.2876 -2.0729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5664 -3.8330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5977 3.8330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9786 0.0537 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9786 0.0537 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6696 -0.8974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2876 -0.8974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6636 0.8384 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4786 -1.4852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 -0.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3046 1.8623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6841 0.6297 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0180 2.6797 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3031 -1.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9530 2.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4163 1.4304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0060 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6696 -2.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0810 2.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9033 -1.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5180 1.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 -3.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7253 0.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9786 -3.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8242 3.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2807 2.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9315 3.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6269 0.8275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8899 0.8990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1009 -1.5291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2226 1.4788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7678 0.4208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4742 -0.4827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5014 1.5840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5148 0.4498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1852 3.5131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0634 -1.7014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8254 -1.4635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9651 3.5091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3404 2.7935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3852 -0.8514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5542 -0.0713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3596 -1.5360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1032 -2.3251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4148 -2.0671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2850 -2.1739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3919 -1.3037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2784 0.6066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0404 0.8445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3722 -3.1529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0434 -3.6406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1357 0.2878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9169 -0.1103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3150 0.6709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6258 3.9011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6599 1.5219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8289 2.3021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 1 0 0 0 1 24 1 0 0 0 0 2 24 2 0 0 0 0 3 27 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 28 1 6 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 29 1 6 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 30 1 6 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 1 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 1 0 0 0 9 18 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 6 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 35 1 6 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 13 36 1 6 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 16 23 1 1 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 22 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 25 2 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 26 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 25 27 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 M END $$$$ DR0552 Droxidopa -OEChem-05042004302D 26 26 0 1 0 0 0 0 0999 V2000 3.4030 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 1.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 1 0 0 0 1 23 1 0 0 0 0 2 12 1 0 0 0 0 2 24 1 0 0 0 0 3 13 1 0 0 0 0 3 25 1 0 0 0 0 4 15 1 0 0 0 0 4 26 1 0 0 0 0 5 12 2 0 0 0 0 8 6 1 1 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 11 14 2 0 0 0 0 11 19 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 M END $$$$ DR0554 Duloxetine hydrochloride -OEChem-05042004222D 42 43 0 1 0 0 0 0 0999 V2000 3.5344 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1920 3.9753 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 6.0631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.0631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 5.5631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1350 6.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 4.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 7.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 7.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 8.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 3.9753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 7.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6270 7.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 9.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 8.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6270 9.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5010 3.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5010 3.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 5.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5331 7.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5331 8.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 5.2531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5335 6.5380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 6.5380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8705 5.0881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6675 5.0881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3997 4.1669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.6831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 7.2531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6199 6.4084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 9.6831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 8.8731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6199 9.7177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8655 2.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1366 2.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 6.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.2531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 5.0261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 7.2302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 8.8959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5344 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 42 1 0 0 0 0 2 8 1 0 0 0 0 2 19 1 0 0 0 0 5 3 1 6 0 0 0 3 9 1 0 0 0 0 4 7 1 0 0 0 0 4 20 1 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 12 28 1 0 0 0 0 13 16 1 0 0 0 0 13 30 1 0 0 0 0 14 21 1 0 0 0 0 14 31 1 0 0 0 0 15 16 2 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 22 1 0 0 0 0 17 34 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 M END $$$$ DR0555 Dutasteride -OEChem-05042004272D 67 71 0 1 0 0 0 0 0999 V2000 12.2533 0.1910 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.3298 1.6031 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.8412 0.2674 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2463 4.6568 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.6584 4.5803 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1698 3.2446 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9821 1.0609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.9910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -4.0368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6285 0.5228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -1.9386 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3931 -0.9386 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -2.4386 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -1.9386 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7510 -2.4455 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5271 -0.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -0.6339 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6610 -0.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -2.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -3.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 -1.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -3.4871 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6451 -4.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 -1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -1.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6500 0.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -2.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -3.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9391 1.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9176 1.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2713 2.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5820 3.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2283 2.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5855 0.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5605 3.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9141 3.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -2.7838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -2.8579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 -1.5136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 0.0363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 0.0363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9018 -0.1945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 -0.3560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 -1.0463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -2.8103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -2.5526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -4.0605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -3.3646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -1.8534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -1.0239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7463 -4.3371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -4.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -4.4808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 0.0614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.6814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 0.0614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 -1.4503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 -0.8255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 -1.4407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 -1.2615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -4.6568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -2.0932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0425 0.0614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6646 2.0898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8350 2.7580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7531 3.9637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 35 1 0 0 0 0 3 35 1 0 0 0 0 4 37 1 0 0 0 0 5 37 1 0 0 0 0 6 37 1 0 0 0 0 7 27 2 0 0 0 0 8 29 2 0 0 0 0 9 22 1 0 0 0 0 9 29 1 0 0 0 0 9 62 1 0 0 0 0 10 27 1 0 0 0 0 10 30 1 0 0 0 0 10 64 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 11 38 1 6 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 24 1 1 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 13 39 1 1 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 40 1 6 0 0 0 15 22 1 0 0 0 0 15 25 1 1 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 21 1 0 0 0 0 17 27 1 1 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 23 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 6 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 28 2 0 0 0 0 26 61 1 0 0 0 0 28 29 1 0 0 0 0 28 63 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 34 1 0 0 0 0 31 35 1 0 0 0 0 32 33 2 0 0 0 0 32 65 1 0 0 0 0 33 36 1 0 0 0 0 33 37 1 0 0 0 0 34 36 2 0 0 0 0 34 66 1 0 0 0 0 36 67 1 0 0 0 0 M END $$$$ DR0556 Dydrogesterone -OEChem-05042004302D 51 54 0 1 0 0 0 0 0999 V2000 7.9821 2.5489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.5493 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -0.4507 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -0.9507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -0.4507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 0.8540 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 1.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -0.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -0.9575 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9229 0.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -1.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6500 1.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 0.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -2.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6285 2.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.2959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 -0.0257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9018 1.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.5243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.5243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.3223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -1.0647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 1.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 0.4416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.3654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.4640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.5493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.1693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.5493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0836 -2.2960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 0.0732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 0.0886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 0.0377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 0.6624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 0.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6475 -3.1399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -0.3361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -1.0228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.1689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7563 1.4041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2351 2.1386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5006 2.6174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 1 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 24 1 6 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 25 1 1 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 1 0 0 0 7 12 1 0 0 0 0 7 17 1 1 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 6 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 19 2 0 0 0 0 14 39 1 0 0 0 0 15 19 1 0 0 0 0 15 21 2 0 0 0 0 16 20 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 23 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 M END $$$$ DR0557 Ebastine -OEChem-05042004062D 74 77 0 0 0 0 0 0 0999 V2000 5.4641 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -5.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 7.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 7.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 7.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 5.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8162 6.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5762 6.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 5.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -7.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -7.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -7.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 2 15 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 36 1 0 0 0 0 5 7 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 8 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 12 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 49 1 0 0 0 0 12 15 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 19 2 0 0 0 0 13 21 1 0 0 0 0 14 20 2 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 2 0 0 0 0 17 27 1 0 0 0 0 18 28 2 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 19 52 1 0 0 0 0 20 31 1 0 0 0 0 20 53 1 0 0 0 0 21 32 2 0 0 0 0 21 54 1 0 0 0 0 22 33 2 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 28 1 0 0 0 0 26 67 1 0 0 0 0 27 29 2 0 0 0 0 27 68 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 30 34 2 0 0 0 0 30 69 1 0 0 0 0 31 35 2 0 0 0 0 31 70 1 0 0 0 0 32 34 1 0 0 0 0 32 71 1 0 0 0 0 33 35 1 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 M END $$$$ DR0558 Edoxaban -OEChem-05042003512D 67 70 0 1 0 0 0 0 0999 V2000 7.1279 5.1962 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -4.2688 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -4.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6279 -4.3301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.9641 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.5443 -2.6594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 1.7320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 3.4641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -2.5981 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1279 -1.7320 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1279 -3.4641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1279 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 -1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1279 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1279 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3179 -2.0611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4379 -1.1951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7479 -3.4641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5453 -3.6762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2356 -4.0747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7105 -1.5200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0202 -1.1215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1029 -2.9966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1029 -2.1996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3179 -2.0611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0079 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5910 -5.5062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4379 -5.7331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6648 -4.8862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6648 -3.7741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4379 -2.9272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5910 -3.1541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -1.9892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -1.9892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -4.9390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -4.9390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.3815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.0718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.9272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.7741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7479 1.7320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3179 2.0611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5079 3.4641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9379 4.8671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 23 1 0 0 0 0 2 27 1 0 0 0 0 3 20 2 0 0 0 0 4 21 2 0 0 0 0 5 22 2 0 0 0 0 6 31 2 0 0 0 0 14 7 1 1 0 0 0 7 21 1 0 0 0 0 7 47 1 0 0 0 0 15 8 1 1 0 0 0 8 22 1 0 0 0 0 8 48 1 0 0 0 0 9 20 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 32 1 0 0 0 0 11 23 2 0 0 0 0 11 26 1 0 0 0 0 12 31 1 0 0 0 0 12 33 1 0 0 0 0 12 64 1 0 0 0 0 13 33 2 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 6 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 21 23 1 0 0 0 0 22 31 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 65 1 0 0 0 0 35 37 1 0 0 0 0 35 66 1 0 0 0 0 36 37 2 0 0 0 0 36 67 1 0 0 0 0 M END $$$$ DR0560 Efavirenz -OEChem-05042004242D 30 32 0 1 0 0 0 0 0999 V2000 2.0000 0.4649 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5301 -1.2430 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8962 0.1230 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.2430 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 0.9890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 2.4890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 2.4890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0301 -2.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1641 -2.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0301 -3.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 0.4890 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5301 -1.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 0.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0301 -0.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 1.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0301 -0.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 0.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 2.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 1.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 2.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6290 -2.2695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7656 -2.1341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7656 -3.0840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8181 -3.6916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6407 -3.2167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -0.1656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 3.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 3.1437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 2.3219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 16 1 0 0 0 0 3 16 1 0 0 0 0 4 16 1 0 0 0 0 5 11 1 0 0 0 0 5 19 1 0 0 0 0 6 19 2 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 1 0 0 0 11 16 1 0 0 0 0 12 14 3 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 17 20 2 0 0 0 0 17 27 1 0 0 0 0 18 21 2 0 0 0 0 18 29 1 0 0 0 0 20 21 1 0 0 0 0 21 30 1 0 0 0 0 M END $$$$ DR0561 Elbasvir -OEChem-05042004282D 120128 0 1 0 0 0 0 0999 V2000 5.7463 -1.5319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7603 -0.8965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0569 1.1514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9116 -3.7600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2569 -0.0170 0.0000 O 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 0 6.5991 3.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 5.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 3.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 4.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 7.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 5.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 6.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5390 5.4809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2388 7.5986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5195 7.1850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7199 6.9498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1043 7.5061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5606 5.3408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8994 6.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7015 6.4929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1082 5.9606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7198 4.4806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2704 3.7982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9528 4.3489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6150 4.1180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 5.7380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6040 2.7240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 2.4980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2656 5.5930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4685 5.5930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.3080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6025 4.1431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 4.1431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 6.9280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.4980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 7.7380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.3080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.9280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4497 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 55 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 1 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 21 2 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 M END $$$$ DR0567 Eliglustat tartrate -OEChem-05042004172D 146149 0 1 0 0 0 0 0999 V2000 13.1488 17.8777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1488 5.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2828 17.3777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2828 5.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6408 18.8430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6408 6.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6408 20.9123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6408 8.5716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 10.0849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 12.5849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 11.0849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 11.5849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 12.5849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 10.0849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 20.8777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 8.5369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 18.8777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 6.5369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3122 21.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5032 20.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3122 9.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5032 8.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3341 22.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8341 21.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3341 9.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8341 8.8733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2828 20.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2828 8.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2828 19.3777 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2828 7.0369 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1488 18.8777 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1488 6.5369 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.0148 19.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0148 7.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 17.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 5.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5507 17.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5507 5.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8809 18.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8809 6.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0148 20.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0148 8.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5507 16.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5507 4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7469 19.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7469 7.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6847 15.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6847 3.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8809 20.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8809 8.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7469 20.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7469 8.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6847 14.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6847 2.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 14.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 2.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5469 19.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5469 7.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5469 20.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5469 8.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 13.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 1.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9527 12.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9527 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 11.0849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1350 11.5849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4030 11.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 11.0849 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12.2828 18.7577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7459 7.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6858 18.5677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6858 6.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8798 19.1877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8798 6.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6857 17.5677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6858 5.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3387 17.9603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9402 17.2700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3387 5.6195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9402 4.9293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8809 18.2577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8809 5.9169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4779 20.6877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4779 8.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7628 15.7951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1613 16.4853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7628 3.4543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1613 4.1446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4727 16.4603 0.0000 H 0 0 0 0 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0 0 0 0 63137 1 0 0 0 0 64138 1 0 0 0 0 64139 1 0 0 0 0 64140 1 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 65141 1 0 0 0 0 66 68 1 0 0 0 0 66142 1 0 0 0 0 M END $$$$ DR0569 Eltrombopag olamine -OEChem-05042003562D 77 78 0 0 0 0 0 0 0999 V2000 10.8124 7.3543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0398 12.5180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5039 16.5180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3699 15.0180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2219 1.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 8.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0911 7.8155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5911 8.6816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0398 9.5180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0398 10.5180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8200 0.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 8.2365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6843 6.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2602 9.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2831 5.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6898 6.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0692 8.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1737 9.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8709 5.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2721 6.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8654 5.1794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0523 10.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2886 5.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 4.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7718 12.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7718 13.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9058 11.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9058 12.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6378 12.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7718 10.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6378 14.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6378 11.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9058 14.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6378 15.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9058 15.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7718 15.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5039 15.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9539 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 8.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0879 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 8.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9745 8.7464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3254 7.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8887 6.1578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2298 4.6778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6587 10.5318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9234 11.0093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4458 10.2739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2237 6.3960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 5.7146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3534 5.1628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8977 4.4135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2120 3.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0305 3.9092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1748 12.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7718 9.8980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1748 13.7080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1748 10.7080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3689 13.7080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3689 15.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7718 16.1380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5028 12.2080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0408 16.8280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3525 1.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5554 1.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6675 9.2114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8705 9.2114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6894 0.1451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4864 0.1451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0044 7.7616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8015 7.7616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3569 0.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8200 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 8.5465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 7.6165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6850 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 8.4265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 28 1 0 0 0 0 2 62 1 0 0 0 0 3 37 1 0 0 0 0 3 63 1 0 0 0 0 4 37 2 0 0 0 0 5 40 1 0 0 0 0 5 76 1 0 0 0 0 6 41 1 0 0 0 0 6 77 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 8 14 1 0 0 0 0 8 42 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 27 1 0 0 0 0 11 38 1 0 0 0 0 11 72 1 0 0 0 0 11 73 1 0 0 0 0 12 39 1 0 0 0 0 12 74 1 0 0 0 0 12 75 1 0 0 0 0 13 16 2 0 0 0 0 13 20 1 0 0 0 0 14 18 2 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 15 23 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 31 2 0 0 0 0 26 33 1 0 0 0 0 27 28 1 0 0 0 0 27 30 2 0 0 0 0 29 32 2 0 0 0 0 29 55 1 0 0 0 0 30 32 1 0 0 0 0 30 56 1 0 0 0 0 31 34 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 33 35 2 0 0 0 0 33 59 1 0 0 0 0 34 36 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 38 40 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 39 41 1 0 0 0 0 39 66 1 0 0 0 0 39 67 1 0 0 0 0 40 68 1 0 0 0 0 40 69 1 0 0 0 0 41 70 1 0 0 0 0 41 71 1 0 0 0 0 M END $$$$ DR0570 Elvitegravir -OEChem-05042004152D 54 56 0 1 0 0 0 0 0999 V2000 4.6038 3.9104 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 1.9104 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5243 -3.6071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 -1.1312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3904 1.8929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9884 0.3929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1224 1.8929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3904 -1.1071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3904 -2.1071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2564 -2.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5243 -0.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5243 -2.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5243 0.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2564 -3.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1224 -2.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2564 -0.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6304 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2564 0.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7243 0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3904 0.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6304 0.9276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7243 -0.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 0.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 1.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1224 0.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -2.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 3.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0038 3.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 3.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8534 -1.7971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7933 -2.9171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3123 -2.0244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9138 -2.7147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6364 -3.6071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2564 -4.2271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8764 -3.6071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4324 -2.6440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6594 -1.7971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8124 -1.5701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7933 -0.9171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6376 -1.7617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6376 1.5476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 1.0271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6459 0.3353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9874 -3.9171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 2.1125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2441 -2.1336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 -2.7512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4841 -2.1288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4681 3.7325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5254 0.7029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8742 4.5371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 26 1 0 0 0 0 3 12 1 0 0 0 0 3 47 1 0 0 0 0 4 22 1 0 0 0 0 4 28 1 0 0 0 0 5 20 2 0 0 0 0 6 25 1 0 0 0 0 6 53 1 0 0 0 0 7 25 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 1 0 0 0 9 32 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 33 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 2 0 0 0 0 16 42 1 0 0 0 0 17 22 2 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 25 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 21 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 54 1 0 0 0 0 M END $$$$ DR0571 Q-100155 -OEChem-05042004252D 77 80 0 1 0 0 0 0 0999 V2000 5.7397 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.3057 8.7534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0796 7.7293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4092 7.2160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3938 9.2160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5616 4.6842 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.8034 7.7291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7616 5.7050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7616 4.6634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5616 5.6842 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6676 6.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6676 4.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8975 6.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4276 4.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8975 4.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4276 6.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9014 7.2083 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2936 4.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2936 5.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0033 7.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9014 3.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4116 7.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2036 6.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7954 8.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9956 8.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8854 9.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3096 7.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2117 7.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1412 7.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1258 9.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2713 7.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2636 8.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1698 9.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9437 7.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5393 7.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3860 10.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7652 6.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2240 4.9723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5681 6.5341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0722 6.6886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2740 6.6978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2740 3.6705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0722 3.6797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2873 6.3183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6832 5.6265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0291 3.7092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8262 3.7092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6832 4.7418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2873 4.0500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4377 6.8973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5057 4.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9042 4.7918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2814 3.1576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9037 2.5400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5213 3.1624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3416 7.4212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8711 7.5294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4070 8.6693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9999 9.3560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7370 5.8748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2753 9.7596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4772 9.7442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1459 6.6094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1210 9.8493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4819 8.7210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7056 9.5688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8578 9.7925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6316 6.6902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4794 6.9139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2558 7.7617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8452 8.2487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 8.0152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2335 7.1700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0060 10.2207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3813 10.8359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7661 10.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7397 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 77 1 0 0 0 0 2 27 1 0 0 0 0 2 33 1 0 0 0 0 3 28 1 0 0 0 0 3 34 1 0 0 0 0 4 31 1 0 0 0 0 4 35 1 0 0 0 0 5 32 1 0 0 0 0 5 36 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 17 1 0 0 0 0 7 24 1 0 0 0 0 7 56 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 1 0 0 0 8 37 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 6 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 39 1 6 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 17 13 1 6 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 18 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 21 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 19 1 0 0 0 0 16 22 2 0 0 0 0 17 20 1 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 23 2 0 0 0 0 20 25 1 0 0 0 0 20 29 2 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 27 1 0 0 0 0 22 57 1 0 0 0 0 23 28 1 0 0 0 0 23 60 1 0 0 0 0 24 26 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 26 1 0 0 0 0 25 30 2 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 28 2 0 0 0 0 29 31 1 0 0 0 0 29 63 1 0 0 0 0 30 32 1 0 0 0 0 30 64 1 0 0 0 0 31 32 2 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 36 76 1 0 0 0 0 M END $$$$ DR0572 Emopamil -OEChem-05042004272D 55 56 0 1 0 0 0 0 0999 V2000 7.0000 1.5000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.0000 -0.2321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.2321 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0000 0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 1.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -2.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -2.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 3.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0000 3.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5000 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5369 0.4579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8923 -0.8426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5826 -0.4441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 1.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 0.8460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 0.0234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 0.4219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1760 0.7310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 1.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5560 1.8049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4440 1.8049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 1.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8240 0.7310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -1.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 -1.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8923 0.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5826 1.2880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6077 2.9766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9174 2.5781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0369 2.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1900 2.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9631 2.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -3.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 -3.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6900 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6900 3.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3100 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3100 3.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1200 2.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 11 3 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 12 17 1 0 0 0 0 12 39 1 0 0 0 0 13 18 2 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 20 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 19 2 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 22 24 2 0 0 0 0 22 52 1 0 0 0 0 23 25 2 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 M END $$$$ DR0573 Enalapril -OEChem-05042004182D 55 56 0 1 0 0 0 0 0999 V2000 6.3301 1.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9673 3.9285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4321 2.2812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.9806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 3.5684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9641 4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6551 3.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4806 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2242 3.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.0194 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3701 2.9560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5706 4.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8993 5.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 5.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3576 4.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0887 3.8205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3451 3.0314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.9118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 2.5175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 1.4436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.9368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.6271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5570 3.7369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 2.0882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 1.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 2.9806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.6006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.9806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 14 1 0 0 0 0 2 45 1 0 0 0 0 3 14 2 0 0 0 0 4 19 1 0 0 0 0 4 23 1 0 0 0 0 5 19 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 13 7 1 1 0 0 0 15 7 1 1 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 1 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 22 25 2 0 0 0 0 22 47 1 0 0 0 0 23 27 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 M END $$$$ DR0574 Enasidenib -OEChem-05042004302D 50 52 0 0 0 0 0 0 0999 V2000 2.0000 1.1550 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 2.5210 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 0.7890 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.8450 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.6603 -0.8450 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.6602 -0.8450 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 -2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -0.7624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 -1.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 -1.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7101 -2.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 -2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9501 -2.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -1.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 32 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 5 33 1 0 0 0 0 6 33 1 0 0 0 0 7 15 1 0 0 0 0 7 43 1 0 0 0 0 8 16 1 0 0 0 0 8 19 1 0 0 0 0 8 42 1 0 0 0 0 9 19 1 0 0 0 0 9 20 2 0 0 0 0 10 19 2 0 0 0 0 10 21 1 0 0 0 0 11 21 1 0 0 0 0 11 23 1 0 0 0 0 11 44 1 0 0 0 0 12 20 1 0 0 0 0 12 21 2 0 0 0 0 13 22 2 0 0 0 0 13 26 1 0 0 0 0 14 28 2 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 20 22 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 24 29 2 0 0 0 0 24 45 1 0 0 0 0 25 28 1 0 0 0 0 25 46 1 0 0 0 0 26 30 2 0 0 0 0 26 32 1 0 0 0 0 27 31 2 0 0 0 0 27 47 1 0 0 0 0 28 33 1 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 M END $$$$ DR0575 Encainide -OEChem-05042004142D 54 56 0 1 0 0 0 0 0999 V2000 8.9282 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 4 14 1 0 0 0 0 4 19 1 0 0 0 0 4 46 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 17 18 2 0 0 0 0 17 45 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 22 24 2 0 0 0 0 22 49 1 0 0 0 0 23 25 2 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 M END $$$$ DR0577 Enclomiphene -OEChem-05042003572D 57 59 0 0 0 0 0 0 0999 V2000 4.5981 4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 8 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 9 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 13 15 1 0 0 0 0 13 44 1 0 0 0 0 14 16 2 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 21 23 2 0 0 0 0 21 49 1 0 0 0 0 22 26 2 0 0 0 0 22 50 1 0 0 0 0 23 26 1 0 0 0 0 23 51 1 0 0 0 0 24 27 1 0 0 0 0 24 52 1 0 0 0 0 25 28 2 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 M END $$$$ DR0578 Encorafenib -OEChem-05042004152D 63 65 0 1 0 0 0 0 0999 V2000 6.4641 -2.1307 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.1307 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.1307 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 13.2689 2.5885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1100 3.8757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 2.4081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9230 1.4571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9295 2.1773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2353 1.8172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5747 2.2284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.1307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3942 0.5300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6443 3.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5411 1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 0.8693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2320 2.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -0.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0510 4.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6497 3.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4921 1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6237 2.5374 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8805 1.8683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1863 1.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7000 0.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4158 3.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -2.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6511 -0.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3179 2.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0121 3.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2609 3.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5965 2.9097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6174 3.8785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3032 4.6971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4846 4.3829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5849 3.7292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0331 3.0478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7146 2.4960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0844 2.9523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5894 1.3209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3691 1.4866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -0.3207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8006 2.7838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2393 -0.2449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0222 3.6445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2869 4.1220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8093 3.3867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -2.7507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7036 1.6220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -1.8207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7800 -0.7456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -4.1307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.7507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -4.1307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4269 2.7969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4728 3.6725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5972 3.7184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 13 1 0 0 0 0 2 35 1 0 0 0 0 3 25 1 0 0 0 0 4 34 1 0 0 0 0 4 36 1 0 0 0 0 7 34 2 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 9 17 2 0 0 0 0 10 24 1 0 0 0 0 10 28 1 0 0 0 0 10 49 1 0 0 0 0 11 22 2 0 0 0 0 11 28 1 0 0 0 0 23 12 1 6 0 0 0 12 34 1 0 0 0 0 12 55 1 0 0 0 0 13 27 1 0 0 0 0 13 56 1 0 0 0 0 14 28 2 0 0 0 0 14 33 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 18 38 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 29 1 0 0 0 0 23 24 1 0 0 0 0 23 30 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 26 31 2 0 0 0 0 26 48 1 0 0 0 0 27 32 2 0 0 0 0 29 33 2 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 32 54 1 0 0 0 0 33 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 M END $$$$ DR0579 Enflurane -OEChem-05042004062D 12 11 0 1 0 0 0 0 0999 V2000 6.3301 -0.3170 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 0.5490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1830 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8660 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 8 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 M END $$$$ DR0580 Enfuvirtide -OEChem-05042004022D 628636 0 1 0 0 0 0 0999 V2000 24.5228 -9.9449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2549 -7.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3267 -7.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5946 -9.9449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7908 -7.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0587 -9.9449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3267 6.5551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7908 -10.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0587 4.0551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9869 -9.9449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8626 -7.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7908 6.5551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5946 4.0551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5228 4.0551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8626 -10.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8529 -5.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9914 -2.9449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.1209 -5.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8626 6.5551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1305 -9.9449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3985 -6.9449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2549 6.5551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1927 2.0551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9247 2.0551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9869 4.0551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4606 8.5551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4555 0.0551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1305 4.0551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9914 -3.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7286 8.5551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2549 2.5551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5895 -1.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2594 -0.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -16.9449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.1209 4.0551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9914 11.0551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7953 13.5551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2645 2.0551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.9449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0632 11.0551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5273 11.0551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5273 -2.9449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 -0.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2594 13.5551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5273 14.0551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6664 7.0551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 -2.9449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5324 5.5551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3312 13.5551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7953 -0.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3312 -0.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0632 -2.9449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3933 1.5551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 11.0551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4651 11.0551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -12.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9292 -2.9449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -15.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1972 1.5551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 1.5551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1972 -4.9449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 13.5551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9292 1.5551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 12.5551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 11.0551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5228 -8.4449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5946 -8.4449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.7908 -8.9449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2549 -8.9449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.3267 -8.9449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8626 -8.9449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.3267 5.0551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.0587 -8.4449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5946 5.5551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.0587 5.5551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7235 -1.9449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.7908 5.0551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1305 -8.4449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8626 5.0551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.1633 -5.9504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5228 5.5551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9914 -1.4449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2549 5.0551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1305 5.5551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6414 -6.6085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3985 -8.9449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7235 12.0551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3985 5.0551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.2594 -1.9449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.5273 12.5551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7953 12.0551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9914 12.5551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.2983 14.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.9449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -15.9449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.2594 12.0551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5991 -1.4449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0632 12.5551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.5273 -1.4449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7190 8.0551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4883 14.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9965 2.0551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3312 -1.9449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3312 12.0551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7953 -1.9449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -15.4449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0632 -1.4449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5991 12.5551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0242 14.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -4.4449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.1254 1.5551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3312 9.5551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7953 -4.4449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 12.0551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4651 -4.9449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1972 1.5551 0.0000 N 0 0 0 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1 0 0 0 0 271282 1 0 0 0 0 271285 1 0 0 0 0 271552 1 0 0 0 0 272299 1 0 0 0 0 272554 1 0 0 0 0 272555 1 0 0 0 0 274284 1 0 0 0 0 274558 1 0 0 0 0 274559 1 0 0 0 0 275276 2 0 0 0 0 275560 1 0 0 0 0 276562 1 0 0 0 0 278304 1 0 0 0 0 278564 1 0 0 0 0 278565 1 0 0 0 0 279294 1 0 0 0 0 279566 1 0 0 0 0 281295 1 0 0 0 0 281567 1 0 0 0 0 281568 1 0 0 0 0 282297 1 0 0 0 0 282570 1 0 0 0 0 282571 1 0 0 0 0 284293 1 0 0 0 0 284300 2 0 0 0 0 286574 1 0 0 0 0 286575 1 0 0 0 0 287302 1 0 0 0 0 287577 1 0 0 0 0 288303 2 0 0 0 0 288578 1 0 0 0 0 289296 1 0 0 0 0 289576 1 0 0 0 0 290309 1 0 0 0 0 290579 1 0 0 0 0 290580 1 0 0 0 0 293301 1 0 0 0 0 293308 2 0 0 0 0 294296 2 0 0 0 0 294581 1 0 0 0 0 295311 1 0 0 0 0 295583 1 0 0 0 0 295584 1 0 0 0 0 296582 1 0 0 0 0 297313 1 0 0 0 0 297585 1 0 0 0 0 297586 1 0 0 0 0 298307 1 0 0 0 0 298312 1 0 0 0 0 298587 1 0 0 0 0 300589 1 0 0 0 0 301310 2 0 0 0 0 302306 2 0 0 0 0 302590 1 0 0 0 0 303306 1 0 0 0 0 303591 1 0 0 0 0 305314 1 0 0 0 0 307315 1 0 0 0 0 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5.4641 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 3.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 3.3681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 4.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 1.8681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 2.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 20 1 0 0 0 0 2 36 1 0 0 0 0 3 21 1 0 0 0 0 3 37 1 0 0 0 0 4 7 1 0 0 0 0 5 7 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 19 1 0 0 0 0 8 22 3 0 0 0 0 9 12 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 13 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 15 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 15 22 1 0 0 0 0 16 33 1 0 0 0 0 17 19 1 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 M CHG 2 4 -1 7 1 M END $$$$ DR0582 Entrectinib -OEChem-05042004022D 75 80 0 0 0 0 0 0 0999 V2000 2.0000 -2.3076 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.3076 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9584 2.3754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9654 -2.0904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5402 2.4560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1615 4.3570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9619 0.1425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3191 -1.5523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 -4.1123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 -3.3076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2940 0.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6047 1.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3155 0.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5187 2.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8724 3.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8294 3.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1830 4.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2296 1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9368 2.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6477 1.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9404 0.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2510 1.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6082 -0.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8974 0.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4722 5.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5867 -0.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2976 -1.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 -2.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1014 0.2975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1516 1.5453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9872 2.3252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7892 0.3530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5468 0.1053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5393 2.0426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1325 2.5749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3254 3.4923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4898 2.7124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3763 3.3207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2119 4.1006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1625 4.7705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5692 4.2382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7693 -0.4468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4632 2.9093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7056 3.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1008 1.7169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2651 0.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8370 1.7607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5041 0.8890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0615 5.1150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6648 5.8969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8829 5.5002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0008 -0.6508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9050 -1.0908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.6876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2010 -4.7016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.9276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -4.1176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.1176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.1176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 40 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 27 2 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 25 1 0 0 0 0 7 11 1 0 0 0 0 7 21 1 0 0 0 0 7 55 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 66 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 70 1 0 0 0 0 10 28 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 42 1 0 0 0 0 12 19 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 20 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 16 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 17 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 60 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 24 26 2 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 65 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 34 1 0 0 0 0 31 32 2 0 0 0 0 31 67 1 0 0 0 0 32 33 1 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 34 35 2 0 0 0 0 34 71 1 0 0 0 0 35 72 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 40 1 0 0 0 0 37 73 1 0 0 0 0 38 39 2 0 0 0 0 38 74 1 0 0 0 0 39 41 1 0 0 0 0 40 41 2 0 0 0 0 41 75 1 0 0 0 0 M END $$$$ DR0583 Enzalutamide -OEChem-05042003572D 48 50 0 0 0 0 0 0 0999 V2000 6.3582 -0.4700 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.2627 2.1991 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2487 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -2.8827 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -4.6148 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8380 -0.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4437 3.9216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.7901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0425 4.9397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.7487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 0.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 -0.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1470 1.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 -0.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6859 1.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6804 1.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2791 2.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2682 2.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8669 3.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8614 3.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4492 4.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6303 5.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 1.6888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5574 1.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9554 0.5095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7181 1.7901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.4101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 1.7901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9326 0.9282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 2.5775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.9387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6147 3.8881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4259 5.0045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1319 5.3843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9947 6.2503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1287 6.1132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 23 1 0 0 0 0 3 29 1 0 0 0 0 4 29 1 0 0 0 0 5 29 1 0 0 0 0 6 13 2 0 0 0 0 7 30 2 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 10 30 1 0 0 0 0 10 32 1 0 0 0 0 10 45 1 0 0 0 0 11 31 3 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 39 1 0 0 0 0 20 24 2 0 0 0 0 20 40 1 0 0 0 0 21 25 1 0 0 0 0 21 41 1 0 0 0 0 22 27 2 0 0 0 0 22 42 1 0 0 0 0 23 26 2 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 31 1 0 0 0 0 32 46 1 0 0 0 0 32 47 1 0 0 0 0 32 48 1 0 0 0 0 M END $$$$ DR0584 TS-702 -OEChem-05042004282D 50 51 0 1 0 0 0 0 0999 V2000 7.1962 1.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.4050 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 3.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.0124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.7027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 5.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 6.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 6.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 7.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -6.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 41 1 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 3 14 2 0 0 0 0 4 23 1 0 0 0 0 4 50 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 33 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 38 1 0 0 0 0 7 27 3 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 18 22 2 0 0 0 0 18 43 1 0 0 0 0 19 24 2 0 0 0 0 19 27 1 0 0 0 0 20 25 1 0 0 0 0 20 44 1 0 0 0 0 21 23 2 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 M END $$$$ DR0585 DW-1030 -OEChem-05042003542D 46 46 0 1 0 0 0 0 0999 V2000 7.4776 4.2559 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 5.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 7.0369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 6.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 8.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 7.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 8.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 8.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.5369 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1350 5.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 3.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 3.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 2.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 1.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6025 6.0620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 6.0620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 8.6195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5244 7.9293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0791 6.4543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4776 7.1446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 9.0119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6025 9.0119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4776 7.9293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0791 8.6195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0569 7.1195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6584 6.4293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 4.9169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 4.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4450 5.5739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 3.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 2.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6150 0.4543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0135 1.1446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 1.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4776 4.2559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 46 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 15 18 2 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 M END $$$$ DR0586 Ephedrin -OEChem-05042004302D 27 27 0 1 0 0 0 0 0999 V2000 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 1 0 0 0 1 21 1 0 0 0 0 3 2 1 1 0 0 0 2 9 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 8 11 2 0 0 0 0 8 20 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 12 2 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 M END $$$$ DR0587 Epinastine -OEChem-05042004062D 34 37 0 1 0 0 0 0 0999 V2000 4.5438 -0.5250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4295 -1.6864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1294 -2.2021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6428 -0.0912 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4203 0.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9577 -0.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4447 -0.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0438 1.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0438 1.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6673 0.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4078 -1.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3880 1.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6782 2.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1973 -0.8113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6578 1.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6494 2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1950 -0.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4268 0.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0449 0.0730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5558 -0.3393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4459 -1.1615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6024 1.9346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9058 2.2700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0071 0.5339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0704 3.1212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0524 -1.4142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7887 1.8121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3866 2.0798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4252 3.3822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6478 -0.9355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0185 0.6886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9813 -2.8042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7248 -2.0293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 2 11 2 0 0 0 0 3 11 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 5 8 1 0 0 0 0 5 12 2 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 10 1 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 15 2 0 0 0 0 12 16 1 0 0 0 0 12 25 1 0 0 0 0 13 17 1 0 0 0 0 13 26 1 0 0 0 0 14 18 1 0 0 0 0 14 27 1 0 0 0 0 15 19 1 0 0 0 0 15 28 1 0 0 0 0 16 17 2 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 19 2 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M END $$$$ DR0590 Epinephrine hydrochloride -OEChem-05042004112D 28 27 0 1 0 0 0 0 0999 V2000 6.5380 3.1735 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 1.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 4.3100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2690 3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 6.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 4.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 4.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3110 5.7731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6910 6.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5380 3.1735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 6 2 1 1 0 0 0 2 22 1 0 0 0 0 3 11 1 0 0 0 0 3 26 1 0 0 0 0 4 13 1 0 0 0 0 4 27 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 12 2 0 0 0 0 10 19 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 M END $$$$ DR0591 Epirubicin -OEChem-05042004092D 68 72 0 1 0 0 0 0 0999 V2000 6.0010 -0.9435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2925 -3.8691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.9435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8878 0.5637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3748 -1.3961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8058 -4.7273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8056 -4.6965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7143 2.1049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2616 0.1112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5769 3.7276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.9435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4435 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7791 -2.9954 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8711 -2.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6710 -2.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7711 -0.9261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6429 -1.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4435 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9435 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -2.4435 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -1.4435 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7596 0.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2924 -3.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5031 -0.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6198 0.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4915 0.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2923 -3.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5917 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3956 0.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4835 2.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3916 1.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4543 3.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3333 2.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3833 3.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3291 3.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5538 4.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3307 -1.7545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2598 -2.3814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 -3.0696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8957 -3.0352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2788 -2.3348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -1.7535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 -3.0261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 -2.3358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -3.2535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.0635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.8235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6726 -3.8786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 -0.4065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 -1.4804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.2535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -4.2535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8716 -3.6172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1752 -3.2294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8807 1.1837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3820 -2.0160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8702 1.8816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4255 -4.6869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3737 4.4282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8636 3.5908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1736 4.7416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5394 5.3471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9340 4.7130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13 1 1 6 0 0 0 19 1 1 1 0 0 0 2 19 1 0 0 0 0 2 23 1 0 0 0 0 14 3 1 6 0 0 0 3 51 1 0 0 0 0 22 4 1 1 0 0 0 4 59 1 0 0 0 0 5 24 1 0 0 0 0 5 60 1 0 0 0 0 6 26 1 0 0 0 0 6 61 1 0 0 0 0 7 25 2 0 0 0 0 8 30 1 0 0 0 0 8 63 1 0 0 0 0 9 31 2 0 0 0 0 10 32 2 0 0 0 0 11 35 1 0 0 0 0 11 39 1 0 0 0 0 21 12 1 6 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 29 1 6 0 0 0 23 50 1 0 0 0 0 24 27 2 0 0 0 0 25 30 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 2 0 0 0 0 36 38 2 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 39 66 1 0 0 0 0 39 67 1 0 0 0 0 39 68 1 0 0 0 0 M END $$$$ DR0592 Eplerenone -OEChem-05042004112D 60 65 0 1 0 0 0 0 0999 V2000 3.3022 -0.6276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3829 2.7418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6764 -0.1140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7931 1.3759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.8657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1153 -4.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1684 -0.1272 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0345 0.3728 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1684 1.8728 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0345 1.3728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3024 0.3728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1524 -1.1687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3024 1.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 2.8446 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9445 -0.1340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7715 2.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3664 2.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 -1.6964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9525 -1.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1836 2.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2004 -1.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5872 3.8224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1524 -1.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8046 0.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1837 -2.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7221 4.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0588 -2.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9778 3.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1192 -3.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5366 0.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7673 0.8035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8114 1.0281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4524 0.3729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0904 1.9554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6918 1.2651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4844 -0.4389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1369 1.5390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3080 2.3507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9560 3.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2376 3.5542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1660 -1.7577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5625 -1.0648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2913 2.6570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5730 2.1541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0760 1.4359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0004 -1.1025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5880 -1.7860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1766 3.6298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8404 4.3884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1572 -0.5410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5324 -1.1562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1476 -1.7810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5746 -2.6587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9657 -3.3546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0874 4.8249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2621 4.7396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5969 -3.0894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8528 -0.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0699 0.7122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2204 0.9293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 6 0 0 0 1 11 1 0 0 0 0 14 2 1 1 0 0 0 2 28 1 0 0 0 0 3 24 1 0 0 0 0 3 30 1 0 0 0 0 4 24 2 0 0 0 0 5 28 2 0 0 0 0 6 29 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 31 1 1 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 20 1 1 0 0 0 10 16 1 0 0 0 0 10 32 1 6 0 0 0 11 13 1 0 0 0 0 11 33 1 1 0 0 0 12 18 1 0 0 0 0 12 21 1 0 0 0 0 12 23 1 1 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 15 19 1 0 0 0 0 15 24 1 6 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 27 2 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 25 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 26 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 25 29 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 28 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 29 1 0 0 0 0 27 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 M END $$$$ DR0593 Epoprostenol -OEChem-05042004162D 57 58 0 1 0 0 0 0 0999 V2000 9.0459 -2.2281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5609 -1.4234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2216 2.2388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1295 -4.0215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1295 -2.2894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0997 -0.9234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0997 -1.9234 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1487 -0.6144 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5609 -1.4234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1487 -2.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0459 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6295 -1.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8396 0.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6295 -1.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8615 0.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5525 1.4956 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1295 -2.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5743 1.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1295 -2.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2653 2.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6295 -3.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9782 3.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6295 -3.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1008 -0.0734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1008 -2.7734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5363 -0.5174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2794 -1.9758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6117 -2.5424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4008 -2.7988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5833 -0.3094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7949 -0.0518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2545 0.7974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2509 -1.9603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9395 -0.8865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4466 0.0838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1589 1.3667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5469 -2.5015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2372 -2.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9604 1.6173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5527 1.0839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7122 -2.0774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0219 -1.6788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8793 2.7409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2870 3.2742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0300 2.8284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6732 2.7762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2655 2.2429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0469 -3.3675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7372 -3.7660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5921 3.8999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9998 4.4332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1289 4.6279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3936 4.1504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8711 3.4150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7495 -4.0215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 9 2 1 1 0 0 0 2 35 1 0 0 0 0 16 3 1 6 0 0 0 3 47 1 0 0 0 0 4 24 1 0 0 0 0 4 57 1 0 0 0 0 5 24 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 6 0 0 0 7 10 1 0 0 0 0 7 27 1 6 0 0 0 8 9 1 0 0 0 0 8 13 1 6 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 13 34 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 25 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 M END $$$$ DR0594 Equilenin -OEChem-05042004122D 38 41 0 1 0 0 0 0 0999 V2000 9.1857 2.1767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -2.1309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 0.9215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9288 -0.0785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0628 1.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 -0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 -0.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 0.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 0.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 -0.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2868 -0.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 -1.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -0.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -2.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -0.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 -0.9238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 1.8964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 1.8964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -0.9502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -0.6925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 0.0067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 0.8362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 1.5041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 0.8138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 1.9215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 2.5415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 1.9215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6193 -1.9238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1832 -2.7678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3719 0.5986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3457 -2.7967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8787 -0.2331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 20 1 0 0 0 0 2 38 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 12 1 1 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 21 1 6 0 0 0 5 10 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 16 2 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 34 1 0 0 0 0 17 19 2 0 0 0 0 17 35 1 0 0 0 0 18 20 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 M END $$$$ DR0595 Erdafitinib -OEChem-05042004262D 63 66 0 0 0 0 0 0 0999 V2000 4.5981 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8222 0.2153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8222 2.2847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1737 -0.1167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6703 -0.9807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5923 0.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5074 0.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6930 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1686 -0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2639 2.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6387 1.2350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2307 -1.1822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2310 -0.6328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7854 0.0465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1062 0.6009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 31 1 0 0 0 0 2 24 1 0 0 0 0 2 32 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 39 1 0 0 0 0 5 18 2 0 0 0 0 5 26 1 0 0 0 0 6 21 2 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 7 33 1 0 0 0 0 8 30 2 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 38 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 18 1 0 0 0 0 14 40 1 0 0 0 0 15 22 2 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 21 1 0 0 0 0 19 24 1 0 0 0 0 19 48 1 0 0 0 0 20 23 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 25 51 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 52 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 M END $$$$ DR0596 Ergocalciferol -OEChem-05042004152D 73 75 0 1 0 0 0 0 0999 V2000 2.0000 -4.8465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1535 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4103 1.4582 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 0.1535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9939 0.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 2.4087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -0.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0531 3.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6995 2.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0102 3.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9887 3.7717 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 -2.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2993 4.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6565 3.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3465 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -4.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2778 4.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6315 5.4665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2500 1.5901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5540 -0.6917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4548 0.2388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4548 1.0682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1593 -0.7182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9477 -0.4605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 2.1284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 2.1284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1143 2.2809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 2.1535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 2.1535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.7361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.0458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.2611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.4291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5146 3.5671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6391 3.6145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 2.7390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1136 2.1535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5961 4.0269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7960 3.1824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4919 5.3115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.7639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.4542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1950 2.6133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0706 2.5659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1180 3.4415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.9665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -4.9291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -4.2388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -5.3215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -5.3215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4057 4.3218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8845 5.0563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1500 5.5351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0929 5.8806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2174 5.9280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1700 5.0524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.1565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.4665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24 1 1 6 0 0 0 1 73 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 1 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 30 1 6 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 31 1 6 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 11 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 13 1 6 0 0 0 8 14 1 0 0 0 0 8 38 1 0 0 0 0 9 12 1 0 0 0 0 9 15 2 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 16 2 0 0 0 0 14 49 1 0 0 0 0 15 17 1 0 0 0 0 15 50 1 0 0 0 0 16 18 1 0 0 0 0 16 51 1 0 0 0 0 17 19 2 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 22 1 1 0 0 0 18 53 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 20 54 1 0 0 0 0 21 24 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 25 1 0 0 0 0 23 29 2 0 0 0 0 24 26 1 0 0 0 0 24 60 1 0 0 0 0 25 26 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 M END $$$$ DR0597 Ergometrine -OEChem-05042004112D 47 50 0 1 0 0 0 0 0999 V2000 2.8819 0.3119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0024 3.8086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4140 0.3117 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.4021 -3.8785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7421 1.8153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3980 -0.7298 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5320 -1.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2640 -1.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6139 0.3186 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5160 0.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2640 -2.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 -2.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3980 -2.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6220 -0.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4140 -3.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2858 0.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8819 -3.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7460 0.8153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6220 -2.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5160 -4.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6139 -3.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8742 2.3119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8703 3.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0101 1.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1374 -0.3105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8746 -1.3375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4761 -0.6472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6127 0.9386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9170 1.3123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1187 1.3154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0886 -1.0392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5896 0.2611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8263 1.1054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9820 1.3421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4998 -2.9564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0886 -2.4205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6881 -4.4286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5184 -4.9191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0758 -4.0862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2779 2.1273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4099 2.6240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4813 3.2066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0801 3.8953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6980 2.3443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4744 1.4965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3222 1.2729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.4286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 23 1 0 0 0 0 2 47 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 16 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 4 37 1 0 0 0 0 5 18 1 0 0 0 0 22 5 1 1 0 0 0 5 40 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 1 0 0 0 7 12 1 0 0 0 0 7 14 2 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 1 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 17 2 0 0 0 0 12 13 2 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 14 31 1 0 0 0 0 15 20 2 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 M END $$$$ DR0598 Ergonovine maleate -OEChem-05042004242D 59 61 0 1 0 0 0 0 0999 V2000 7.4320 5.2310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5525 8.7277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 5.6738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 3.6738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.1738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 3.6738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9641 5.2308 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 11.9522 1.0406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2922 6.7344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9481 4.1893 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0820 3.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8141 3.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1640 5.2377 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0661 5.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8141 2.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0820 2.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9481 2.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1720 4.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9641 1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8359 5.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4320 1.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2961 5.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1720 2.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0661 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1640 1.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4243 7.2310 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4204 8.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5602 6.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6874 4.6086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4247 3.5816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0261 4.2719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1628 5.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4671 6.2314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6688 6.2345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6387 3.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1396 5.1802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3764 6.0245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5321 6.2612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0499 1.9626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6387 2.4986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2381 0.4905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0685 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6259 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8280 7.0464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9600 7.5431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0314 8.1257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6302 8.8144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2481 7.2634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0244 6.4156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8722 6.1919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5501 9.3477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.2938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 5.4838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.3638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 3.0538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 2 27 1 0 0 0 0 2 55 1 0 0 0 0 3 31 1 0 0 0 0 3 58 1 0 0 0 0 4 32 1 0 0 0 0 4 59 1 0 0 0 0 5 31 2 0 0 0 0 6 32 2 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 8 19 1 0 0 0 0 8 21 1 0 0 0 0 8 45 1 0 0 0 0 9 22 1 0 0 0 0 26 9 1 1 0 0 0 9 48 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 1 0 0 0 11 16 1 0 0 0 0 11 18 2 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 13 22 1 1 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 21 2 0 0 0 0 16 17 2 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 18 39 1 0 0 0 0 19 24 2 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 23 25 2 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 29 56 1 0 0 0 0 30 32 1 0 0 0 0 30 57 1 0 0 0 0 M END $$$$ DR0600 Ergotamine tartrate -OEChem-05042003572D 94100 0 1 0 0 0 0 0999 V2000 2.8936 7.4331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8713 8.0108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0854 11.4058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3556 8.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8746 5.2310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7733 5.6690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6394 8.1690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0413 6.6690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3714 7.1690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9073 8.1690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5054 5.6690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0727 10.0006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6952 8.8313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7348 6.7344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4067 5.2308 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.3948 1.0406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9720 9.0057 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7833 8.4210 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9999 8.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7959 9.8262 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1620 10.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5003 9.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8669 7.2310 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9847 10.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3613 8.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 10.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6627 6.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6066 5.2377 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8086 11.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7387 5.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3907 4.1893 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5087 5.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5246 3.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6146 4.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2567 3.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5246 2.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2567 2.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3907 2.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9973 11.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7206 11.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2785 5.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4067 1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8746 1.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6146 2.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0980 12.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8213 12.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5087 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6066 1.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0100 13.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7733 6.6690 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 14.6394 7.1690 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 12.9073 7.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5054 6.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7472 9.3544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4341 8.5443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1926 8.2085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2989 9.4637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4688 10.9378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6584 10.7609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0835 10.1162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 9.2910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8602 9.6355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3262 10.2821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8089 7.3939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0558 6.3786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5362 5.6451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2697 6.1255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2706 7.0464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6054 5.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 4.6086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9097 6.2314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1114 6.2345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0813 3.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8673 3.5816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4688 4.2719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4319 11.5617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2236 11.2792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5823 5.1802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8190 6.0245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9747 6.2612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4925 1.9626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0813 2.4986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6808 0.4905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5950 13.1735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3867 12.8909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5111 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0685 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0724 13.8381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3103 6.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1763 7.4790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2364 5.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1763 8.4790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5043 6.9790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9083 6.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 23 1 0 0 0 0 18 2 1 6 0 0 0 2 64 1 0 0 0 0 3 24 2 0 0 0 0 4 25 2 0 0 0 0 5 30 2 0 0 0 0 6 50 1 0 0 0 0 6 91 1 0 0 0 0 7 51 1 0 0 0 0 7 92 1 0 0 0 0 8 52 1 0 0 0 0 8 93 1 0 0 0 0 9 53 1 0 0 0 0 9 94 1 0 0 0 0 10 52 2 0 0 0 0 11 53 2 0 0 0 0 12 17 1 0 0 0 0 12 21 1 0 0 0 0 12 24 1 0 0 0 0 13 18 1 0 0 0 0 13 20 1 0 0 0 0 13 25 1 0 0 0 0 23 14 1 6 0 0 0 14 30 1 0 0 0 0 14 68 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 83 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 54 1 1 0 0 0 19 22 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 24 1 0 0 0 0 20 26 1 6 0 0 0 20 57 1 0 0 0 0 21 22 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 25 1 0 0 0 0 23 27 1 0 0 0 0 26 29 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 30 1 1 0 0 0 28 32 1 0 0 0 0 28 34 1 0 0 0 0 28 69 1 0 0 0 0 29 39 2 0 0 0 0 29 40 1 0 0 0 0 31 33 1 0 0 0 0 31 35 1 0 0 0 0 31 70 1 1 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 73 1 0 0 0 0 35 37 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 36 38 2 0 0 0 0 36 44 1 0 0 0 0 37 38 1 0 0 0 0 37 43 2 0 0 0 0 38 42 1 0 0 0 0 39 45 1 0 0 0 0 39 76 1 0 0 0 0 40 46 2 0 0 0 0 40 77 1 0 0 0 0 41 78 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 42 47 2 0 0 0 0 43 81 1 0 0 0 0 44 48 2 0 0 0 0 44 82 1 0 0 0 0 45 49 2 0 0 0 0 45 84 1 0 0 0 0 46 49 1 0 0 0 0 46 85 1 0 0 0 0 47 48 1 0 0 0 0 47 86 1 0 0 0 0 48 87 1 0 0 0 0 49 88 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 50 89 1 0 0 0 0 51 53 1 0 0 0 0 51 90 1 0 0 0 0 M END $$$$ DR0601 Eribulin -OEChem-05042003532D 111119 0 1 0 0 0 0 0999 V2000 13.5375 -2.4489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0789 -0.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5609 -0.3528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8638 -0.7827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2685 -2.6248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9646 0.8735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0805 0.3249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1151 1.3109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0284 -2.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0094 -2.6643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 1.2592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 1.2593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5375 -0.9586 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6615 -2.1643 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6615 -1.2432 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.0789 -1.7037 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8638 -2.6248 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.9549 -0.4980 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.9549 -1.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0661 -2.1643 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0661 -1.2432 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7000 0.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2685 -0.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4708 -2.1643 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4708 -1.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6038 0.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7623 1.3340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6731 -2.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5708 2.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0778 -0.7827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8754 -2.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2802 1.4898 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8754 -1.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9815 0.1334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2363 -1.1573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.6548 2.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 -0.4728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5978 0.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1516 1.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4988 0.6264 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0258 1.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0160 1.1194 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6200 -0.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3007 0.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6843 -0.4411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7834 -0.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2481 3.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 0.3932 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1538 -1.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0774 -2.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5755 -1.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 0.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4486 -0.1132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7503 -3.0096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0433 -0.4838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5785 -2.3914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8638 -3.4748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0838 -2.0256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5715 -1.3543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0661 -3.0143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0661 -0.3932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9718 -0.5139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2960 0.2143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6670 -0.3077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8699 -0.3077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4708 -3.0143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2587 -0.6606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8602 -1.3509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2223 0.9162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7538 1.5610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4229 1.8690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2746 -3.0998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0716 -3.0998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1874 2.2998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5708 2.8550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0333 -1.6315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6862 2.0978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4860 -1.3509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0875 -0.6606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7188 0.9418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6374 -1.3178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 0.0641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 1.3927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0720 1.1464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7280 0.5658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5053 0.5094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2361 1.4348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4306 2.1636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6319 2.1728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8857 1.9593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0374 -0.6848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7277 -1.0834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6824 -0.2452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8481 0.5344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3112 -0.9363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6125 3.7464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6315 3.3096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 0.9302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6064 -1.6152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4449 -1.8715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7012 -1.0330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8858 -1.8548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4877 -2.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2689 -3.0341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9858 -1.4194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0362 -1.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5374 0.1812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2277 -0.2173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 1.7962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9300 1.7962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 13 1 0 0 0 0 18 2 1 6 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 15 1 0 0 0 0 4 21 1 0 0 0 0 5 20 1 0 0 0 0 5 24 1 0 0 0 0 6 27 1 0 0 0 0 6 32 1 0 0 0 0 7 34 1 0 0 0 0 7 37 1 0 0 0 0 8 40 1 0 0 0 0 8 42 1 0 0 0 0 35 9 1 1 0 0 0 9 50 1 0 0 0 0 10 31 2 0 0 0 0 48 11 1 1 0 0 0 11109 1 0 0 0 0 12 52 1 0 0 0 0 12110 1 0 0 0 0 12111 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 53 1 6 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 54 1 6 0 0 0 15 55 1 6 0 0 0 16 19 1 0 0 0 0 16 56 1 6 0 0 0 17 20 1 0 0 0 0 17 57 1 1 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 21 1 0 0 0 0 20 60 1 6 0 0 0 21 23 1 0 0 0 0 21 61 1 1 0 0 0 22 26 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 25 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 24 25 1 0 0 0 0 24 28 1 0 0 0 0 24 66 1 6 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 27 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 27 29 1 0 0 0 0 27 71 1 1 0 0 0 28 31 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 29 36 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 30 35 1 0 0 0 0 30 76 1 1 0 0 0 31 33 1 0 0 0 0 32 36 1 0 0 0 0 32 39 1 0 0 0 0 32 77 1 6 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 34 38 1 0 0 0 0 34 80 1 6 0 0 0 35 37 1 0 0 0 0 35 81 1 0 0 0 0 36 47 2 0 0 0 0 37 43 1 1 0 0 0 37 82 1 0 0 0 0 38 40 1 0 0 0 0 38 83 1 0 0 0 0 38 84 1 0 0 0 0 39 41 1 0 0 0 0 39 85 1 0 0 0 0 39 86 1 0 0 0 0 40 46 1 0 0 0 0 40 87 1 6 0 0 0 41 42 1 0 0 0 0 41 88 1 0 0 0 0 41 89 1 0 0 0 0 42 44 1 0 0 0 0 42 90 1 6 0 0 0 43 48 1 0 0 0 0 43 91 1 0 0 0 0 43 92 1 0 0 0 0 44 45 1 0 0 0 0 44 93 1 0 0 0 0 44 94 1 0 0 0 0 45 46 1 0 0 0 0 45 49 1 1 0 0 0 45 95 1 0 0 0 0 46 51 2 0 0 0 0 47 96 1 0 0 0 0 47 97 1 0 0 0 0 48 52 1 0 0 0 0 48 98 1 0 0 0 0 49 99 1 0 0 0 0 49100 1 0 0 0 0 49101 1 0 0 0 0 50102 1 0 0 0 0 50103 1 0 0 0 0 50104 1 0 0 0 0 51105 1 0 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 52108 1 0 0 0 0 M END $$$$ DR0603 Erlotinib hydrochloride -OEChem-05042003592D 54 55 0 0 0 0 0 0 0999 V2000 12.6275 5.3540 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 5.6743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 7.6743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.1743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 10.1743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4815 4.6397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4931 7.7090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3991 6.1535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 6.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 7.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 6.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 7.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 5.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4931 5.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 7.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3417 4.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 8.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3991 7.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 9.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 3.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2134 4.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1903 2.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0736 4.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0620 3.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 5.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 10.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1787 1.6199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1672 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 5.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 8.2943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9410 4.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5335 6.6493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 6.6493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6116 8.5666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2131 9.2569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9349 7.5072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8705 5.1994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6675 5.1994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5244 9.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 8.5917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7896 2.8260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2206 5.2396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6141 4.4135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5954 2.7936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 6.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.3643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 5.1374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5790 11.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 10.9843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9590 10.1374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1600 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6275 5.3540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 54 1 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 3 12 1 0 0 0 0 3 18 1 0 0 0 0 4 20 1 0 0 0 0 4 27 1 0 0 0 0 5 21 1 0 0 0 0 5 28 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 6 33 1 0 0 0 0 7 10 1 0 0 0 0 7 19 2 0 0 0 0 8 14 2 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 31 1 0 0 0 0 15 32 1 0 0 0 0 16 20 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 22 1 0 0 0 0 17 23 2 0 0 0 0 18 21 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 24 2 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 26 1 0 0 0 0 24 29 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 3 0 0 0 0 30 53 1 0 0 0 0 M END $$$$ DR0604 Ertugliflozin -OEChem-05042004122D 55 58 0 1 0 0 0 0 0999 V2000 6.5000 -1.4895 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9869 4.3227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8636 1.8654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0746 3.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7742 0.6256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.7257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9483 4.5649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9496 -3.9390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7235 3.3401 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4647 2.3742 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6903 3.0290 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2437 1.5085 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4146 2.0677 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1225 2.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9823 4.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7236 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6894 1.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0164 0.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9483 0.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2753 -0.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2412 -0.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9142 -0.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1730 -1.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4660 -1.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1389 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7248 -2.7142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3978 -2.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6906 -2.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9154 -4.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1742 -5.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0817 2.9107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7092 1.0991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9612 2.4906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7164 2.6535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3174 3.4199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9283 4.9237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3647 4.3601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4606 3.7307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1028 0.0998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 1.5878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4175 0.8616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1087 5.1637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8369 -0.7032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5318 -0.0213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9682 0.5423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5773 -0.8616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2864 -3.1526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9966 -2.4264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5330 -4.1438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9695 -3.5802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5753 -5.3242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3347 -5.7626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7731 -5.0033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 10 1 0 0 0 0 3 14 1 0 0 0 0 11 4 1 6 0 0 0 4 38 1 0 0 0 0 12 5 1 6 0 0 0 5 39 1 0 0 0 0 13 6 1 1 0 0 0 6 40 1 0 0 0 0 7 15 1 0 0 0 0 7 43 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 6 0 0 0 10 12 1 0 0 0 0 10 16 1 1 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 18 20 2 0 0 0 0 18 42 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 27 2 0 0 0 0 25 48 1 0 0 0 0 26 28 2 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 M END $$$$ DR0613 Erythromycin salnacedin -OEChem-05042004312D 150152 0 1 0 0 0 0 0999 V2000 4.8671 4.1200 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 15.0090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 15.0090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1691 16.7679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 15.0090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 15.0090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 18.0090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9651 12.1430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 13.0090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 13.0090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8579 20.4749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3759 18.2430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 19.5090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 18.0090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 5.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 4.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 6.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 12.0090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 6.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 16.0090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8671 16.5090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1350 16.5090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7331 16.0090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1350 17.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 16.5090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0010 18.0090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1350 14.5090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5991 14.5090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4651 13.0090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8671 17.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 13.5090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2690 13.0090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4279 15.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 13.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 13.5090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8671 19.5090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4030 13.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 19.5090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7331 19.0090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3312 14.5090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0010 19.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 14.5090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4651 19.0090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5991 17.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 16.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 17.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9651 12.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 20.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0255 20.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 19.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 15.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 15.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 11.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 11.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 19.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 11.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 5.6200 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8671 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 7.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 15.6990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 16.8190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2700 15.6990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 18.0916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5244 17.4013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1360 16.8190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6210 18.0090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 15.1290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 14.1990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4871 17.5090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 18.1290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2471 17.5090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 12.8890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 12.6990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9895 16.2403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9895 15.3635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8663 15.3635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9885 13.6166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3871 12.9264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 12.8890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 19.8190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 13.6166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 12.9264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3346 18.5340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 15.1290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 15.1290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0021 18.6990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0086 17.3667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1551 15.4721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0021 15.6990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7751 16.5459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3810 17.0090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 16.3890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6210 17.0090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4282 12.4530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6551 11.6060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5021 11.8330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4871 20.5090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 21.1290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2471 20.5090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5334 20.6838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6699 20.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5177 19.9725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7297 19.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9326 19.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5072 14.4721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7341 15.3190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8872 15.5459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 15.5459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 15.3190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 14.4721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 13.3190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7341 13.3190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4568 20.6354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8509 18.6414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0930 12.0459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 11.1990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7130 10.9720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 10.9720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 11.1990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4450 12.0459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8872 18.4720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7341 18.6990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5072 19.5459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 11.5869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1551 10.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0021 10.9669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2700 5.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6550 5.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2565 5.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 6.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2191 8.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 8.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9791 8.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 55 57 1 0 0 0 0 55141 1 0 0 0 0 55142 1 0 0 0 0 56 58 1 0 0 0 0 56143 1 0 0 0 0 56144 1 0 0 0 0 57 59 1 0 0 0 0 57145 1 0 0 0 0 57146 1 0 0 0 0 58 60 1 0 0 0 0 58147 1 0 0 0 0 58148 1 0 0 0 0 59 61 1 0 0 0 0 59149 1 0 0 0 0 59150 1 0 0 0 0 60 62 1 0 0 0 0 60151 1 0 0 0 0 60152 1 0 0 0 0 61 63 1 0 0 0 0 61153 1 0 0 0 0 61154 1 0 0 0 0 62 64 1 0 0 0 0 62155 1 0 0 0 0 62156 1 0 0 0 0 63 65 1 0 0 0 0 63157 1 0 0 0 0 63158 1 0 0 0 0 64 66 1 0 0 0 0 64159 1 0 0 0 0 64160 1 0 0 0 0 65 67 1 0 0 0 0 65161 1 0 0 0 0 65162 1 0 0 0 0 66 68 1 0 0 0 0 66163 1 0 0 0 0 66164 1 0 0 0 0 67 69 1 0 0 0 0 67165 1 0 0 0 0 67166 1 0 0 0 0 68 70 1 0 0 0 0 68167 1 0 0 0 0 68168 1 0 0 0 0 69 71 1 0 0 0 0 69169 1 0 0 0 0 69170 1 0 0 0 0 70171 1 0 0 0 0 70172 1 0 0 0 0 70173 1 0 0 0 0 M END $$$$ DR0617 Atenolol -OEChem-05042004002D 41 41 0 1 0 0 0 0 0999 V2000 5.4641 -0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1550 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8660 -4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -2.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -5.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -5.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.1181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.1919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.9276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.2373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 5.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 5.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 7 1 0 0 0 0 2 33 1 0 0 0 0 3 19 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 24 1 0 0 0 0 5 19 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 23 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 17 2 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 M END $$$$ DR0618 Escitalopram -OEChem-05042003562D 45 47 0 1 0 0 0 0 0999 V2000 9.6504 1.8609 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -1.2894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8400 1.8378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.4846 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1030 0.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1252 0.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2204 0.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -2.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8178 1.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1176 1.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1332 -0.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9276 1.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9432 0.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8404 1.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5326 2.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1696 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7171 0.5522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1257 1.0865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5110 0.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1024 0.0570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1593 -2.6610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9477 -2.4033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4319 1.7134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8405 2.2478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5516 1.3496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1969 -0.9233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8638 2.2996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5092 0.0267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1226 2.9799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3421 3.3793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9426 2.5988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7096 1.5114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7539 0.6357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6296 0.6801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 3 0 0 0 0 5 6 1 1 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 17 2 0 0 0 0 13 33 1 0 0 0 0 14 18 2 0 0 0 0 14 34 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 20 2 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 24 1 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 M END $$$$ DR0620 Esculin -OEChem-05042004162D 40 42 0 1 0 0 0 0 0999 V2000 5.1350 -1.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.6296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8510 2.9119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7452 4.4396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.1296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -2.6296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -2.6296 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -1.6296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -1.6296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -1.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6431 1.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6511 2.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7490 3.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.4396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.2496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.2496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -0.6547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -0.6547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.4396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.7496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.7496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 0.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1764 1.5610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1892 3.2268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 14 2 1 1 0 0 0 2 16 1 0 0 0 0 10 3 1 1 0 0 0 3 32 1 0 0 0 0 11 4 1 6 0 0 0 4 33 1 0 0 0 0 12 5 1 6 0 0 0 5 34 1 0 0 0 0 6 15 1 0 0 0 0 6 35 1 0 0 0 0 7 20 1 0 0 0 0 7 24 1 0 0 0 0 8 18 1 0 0 0 0 8 39 1 0 0 0 0 9 24 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 13 15 1 1 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 17 36 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 M END $$$$ DR0621 JNJ-54135419 -OEChem-05042003592D 32 33 0 1 0 0 0 0 0999 V2000 5.6114 -0.8192 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 0.7308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1352 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -0.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4981 0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4378 0.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3244 1.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 0.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2038 0.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0905 2.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0302 1.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.7429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.0526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.2178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.5275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.6101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.6101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.5275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.2178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3397 1.3414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7418 1.7045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 1.3508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6120 0.7308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 0.1108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7864 0.5963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9828 2.7458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5051 2.1917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 8 2 0 0 0 0 4 3 1 6 0 0 0 3 13 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 M END $$$$ DR0624 Eslicarbazepine acetate -OEChem-05042003592D 38 40 0 1 0 0 0 0 0999 V2000 3.9491 1.7422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0170 -2.8494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5097 2.4937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8830 -1.3494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7490 -2.8494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3830 0.8412 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3830 0.8412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7595 0.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0065 0.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9820 -0.9155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7840 -0.9155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 0.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9970 0.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2295 -1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5365 -1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8830 -2.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2318 -1.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7660 -0.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5342 -1.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5125 2.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0786 3.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7129 1.3662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9416 1.1102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2450 1.4457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6380 0.9878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1280 0.9877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3744 -2.2385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3916 -2.2385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 -0.1358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7789 -1.7598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3578 -0.1358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9871 -1.7598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7490 -3.4694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2859 -2.5394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6372 3.7384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8096 4.0280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.2004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 1 0 0 0 1 21 1 0 0 0 0 2 17 2 0 0 0 0 3 21 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 17 1 0 0 0 0 5 17 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 26 1 0 0 0 0 13 19 1 0 0 0 0 13 27 1 0 0 0 0 14 18 1 0 0 0 0 14 28 1 0 0 0 0 15 20 1 0 0 0 0 15 29 1 0 0 0 0 16 18 2 0 0 0 0 16 30 1 0 0 0 0 18 31 1 0 0 0 0 19 20 2 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 M END $$$$ DR0625 Esmirtazapine -OEChem-05042004052D 39 42 0 1 0 0 0 0 0999 V2000 4.5438 -0.7951 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.8430 -1.9740 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.1973 -1.0814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6428 -0.3612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7732 -0.9347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6376 -1.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7815 -2.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4203 0.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4447 -0.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0438 1.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0438 1.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6673 0.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0146 -2.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3880 0.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6782 2.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6578 0.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6494 2.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4268 0.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1950 -0.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8540 -0.0446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5255 -0.3663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1708 -1.0815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8984 -2.3950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2364 -1.6718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4209 -2.9302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 -2.8675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6024 1.6645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9058 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6674 -2.0205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5010 -2.8814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3619 -3.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0071 0.2639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0704 2.8511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7887 1.5420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3866 1.8098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4252 3.1121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0185 0.4185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6478 -1.2055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 3 9 1 0 0 0 0 3 20 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 21 1 1 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 16 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 17 1 0 0 0 0 14 33 1 0 0 0 0 15 18 1 0 0 0 0 15 34 1 0 0 0 0 16 19 2 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 M END $$$$ DR0626 Esmolol -OEChem-05042004212D 46 46 0 1 0 0 0 0 0999 V2000 3.7320 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 3.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 4.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 6 1 0 0 0 0 2 37 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 20 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 19 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 16 18 2 0 0 0 0 16 39 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 M END $$$$ DR0627 Esomeprazole -OEChem-05042004312D 43 45 0 1 0 0 0 0 0999 V2000 7.9939 0.1690 0.0000 S 0 0 1 0 0 0 0 0 0 0 0 0 11.4939 1.0350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 1.0350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.9737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.6357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9939 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 -0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4939 -0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9939 0.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 0.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9939 0.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4939 -0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4939 1.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9939 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 -0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 1.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9113 -0.9091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6016 -1.3076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6029 1.5630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0309 1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1839 1.5720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9570 0.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3039 -2.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 -1.3170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1139 -0.6970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 -0.0770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 0.4150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1139 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.1321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 8 1 1 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 2 23 1 0 0 0 0 4 20 1 0 0 0 0 4 24 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 27 1 0 0 0 0 6 11 2 0 0 0 0 6 14 1 0 0 0 0 7 9 2 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 14 19 1 0 0 0 0 15 18 2 0 0 0 0 15 22 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 20 2 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 21 2 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 M END $$$$ DR0633 Estazolam -OEChem-05042004062D 32 35 0 0 0 0 0 0 0999 V2000 2.0000 -0.5391 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8374 -1.8661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3374 0.3246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4235 -2.1525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9517 -3.0275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9365 -1.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7139 -0.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3374 0.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7384 -1.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9609 -0.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9036 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1839 -2.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7234 -0.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9734 -2.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1862 -1.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9544 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9063 1.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4669 2.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4725 2.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0330 2.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0358 3.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5195 -0.7263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3475 0.0275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3288 -2.7552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5925 0.4711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5260 -3.2800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7334 -2.2765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5571 0.7880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0851 2.0054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 2.2476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3822 3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7668 3.5861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 14 1 0 0 0 0 3 8 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 14 2 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 15 2 0 0 0 0 12 24 1 0 0 0 0 13 16 2 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 17 19 1 0 0 0 0 17 28 1 0 0 0 0 18 20 2 0 0 0 0 18 29 1 0 0 0 0 19 21 2 0 0 0 0 19 30 1 0 0 0 0 20 21 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 M END $$$$ DR0636 Estradiol acetate -OEChem-05042004312D 49 52 0 1 0 0 0 0 0999 V2000 10.3820 2.1128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -0.6915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1251 0.8575 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1251 -0.1425 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2591 -0.6425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -0.1425 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0713 1.1623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2591 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0713 -0.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6550 0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2752 -1.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1251 1.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4831 -0.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3771 -2.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4750 -1.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5562 -0.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5396 -2.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6084 -0.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -1.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2151 -0.9877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9985 -1.0618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1292 0.2825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6339 1.6016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6576 1.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8606 1.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8203 -1.0141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6087 -0.7564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1810 1.4401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7825 0.7499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1158 -0.0572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1158 0.7723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4932 -2.2644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8843 -1.5685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7451 1.8575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1251 2.4775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5051 1.8575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9798 -2.6877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7781 -2.6846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9887 2.2406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5682 0.5347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5420 -2.8606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0750 -0.2970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 -1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -2.4960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -2.7262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 1 0 0 0 1 43 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 22 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 1 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 24 1 6 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 25 1 1 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 26 1 6 0 0 0 8 12 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 44 1 0 0 0 0 19 21 2 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 22 23 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 M END $$$$ DR0638 Estradiol cypionate -OEChem-05042004302D 65 69 0 1 0 0 0 0 0999 V2000 9.1857 0.2110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8321 -0.3271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -4.0966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 -1.0443 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 -2.0443 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 -2.5443 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 -2.0443 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 -0.7396 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 -0.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 -2.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 -1.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 -1.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -3.5858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 -0.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2868 -2.5511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -4.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 -3.5927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -1.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -4.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1642 0.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -2.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4749 1.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7640 2.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4534 1.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7156 2.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1777 3.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7174 3.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7668 4.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 -2.8895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -2.9636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 -1.6193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4875 -0.6434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 -0.0693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 -0.0693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -2.9159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -2.6582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 -0.4617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 -1.1520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -1.9590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -1.1296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -4.1662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -3.4703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 -0.0443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 0.5757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 -0.0443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 -4.5895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -4.5864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3719 -1.3672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3457 -4.7625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8787 -2.1988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4543 1.9874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8611 1.4550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2017 2.0853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4739 0.9543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0672 1.4866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8435 2.2251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3323 2.8956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7176 3.7501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7162 2.9204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3338 3.7659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8473 4.4380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0200 4.7084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2304 4.4534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 1 0 0 0 1 20 1 0 0 0 0 2 20 2 0 0 0 0 3 22 1 0 0 0 0 3 65 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 1 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 30 1 6 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 31 1 1 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 32 1 6 0 0 0 8 12 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 16 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 19 1 0 0 0 0 18 21 2 0 0 0 0 18 49 1 0 0 0 0 19 22 2 0 0 0 0 19 50 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 23 25 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 28 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 29 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 M END $$$$ DR0644 Estradiol valerate -OEChem-05042003562D 58 61 0 1 0 0 0 0 0999 V2000 9.1857 0.9169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8321 0.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -3.3907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 -0.3384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 -1.3384 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 -1.8384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 -1.3384 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 -0.0337 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 0.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 -1.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 -0.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 -0.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -2.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 0.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2868 -1.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -3.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 -2.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -1.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -3.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1642 1.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -1.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -2.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4749 2.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4534 2.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7640 3.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7425 3.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 -2.1836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -2.2577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 -0.9134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4875 0.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 0.6366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 0.6366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -2.2100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -1.9524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 0.2442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 -0.4461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -1.2531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.4237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -3.4603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -2.7644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 0.6616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.2816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 0.6616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 -3.8836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -3.8805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3719 -0.6613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3457 -4.0566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8787 -1.4929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4543 2.6933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8611 2.1610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4739 1.6602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0672 2.1925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7435 3.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1502 3.3177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8704 2.8299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3492 3.5644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6147 4.0432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 1 0 0 0 1 20 1 0 0 0 0 2 20 2 0 0 0 0 3 22 1 0 0 0 0 3 53 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 1 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 27 1 6 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 28 1 1 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 29 1 6 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 18 21 2 0 0 0 0 18 46 1 0 0 0 0 19 22 2 0 0 0 0 19 47 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 M END $$$$ DR0645 Estramustine -OEChem-05042004032D 60 63 0 1 0 0 0 0 0999 V2000 3.7205 -3.4627 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4560 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.9781 3.3348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3282 -0.9727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4679 0.5306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 -0.9661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7213 2.0796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7213 1.0796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8552 0.5796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9892 1.0796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6675 2.3843 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8552 2.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6675 0.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9892 2.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2511 1.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8713 -0.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7213 3.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0792 0.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9732 -0.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0712 -0.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1524 1.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1358 -1.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2045 0.6089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1961 -0.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5923 -1.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7243 -2.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8112 0.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5946 0.1603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7253 1.5046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2800 2.4805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2538 3.0545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4567 3.0545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4164 0.2080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2049 0.4656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7772 2.6622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3786 1.9719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7120 1.1649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7120 1.9943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0893 -1.0423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4804 -0.3464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3413 3.0796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7213 3.6996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1013 3.0796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5759 -1.4656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3742 -1.4626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5848 3.4627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1643 1.7567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1381 -1.6386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6712 0.9251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8021 -2.5495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2033 -1.8608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1324 0.0107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3353 0.0138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5145 -1.8793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 -2.5680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4637 -1.4328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2608 -1.4359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 11 3 1 1 0 0 0 3 49 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 25 2 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 17 1 1 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 6 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 31 1 1 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 10 32 1 6 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 50 1 0 0 0 0 22 24 2 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 26 28 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 29 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 M END $$$$ DR0646 Estriol -OEChem-05042004212D 45 48 0 1 0 0 0 0 0999 V2000 9.1857 2.1128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4586 0.3575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -2.1948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 0.8575 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 -0.1425 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 -0.6425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 -0.1425 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 1.1623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 -0.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 0.3575 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 0.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -1.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2868 -0.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 -1.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -0.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -2.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -0.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -1.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 -0.9877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -1.0618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 0.2825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4875 1.2585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 1.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 1.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -1.0141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -0.7564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7404 0.9098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 1.4401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 0.7499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -2.2644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -1.5685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 1.8575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 2.4775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 1.8575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 -2.6877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -2.6846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7924 2.2406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7687 -0.1794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3719 0.5347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3457 -2.8606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8787 -0.2970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 1 0 0 0 1 40 1 0 0 0 0 11 2 1 6 0 0 0 2 41 1 0 0 0 0 3 21 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 1 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 22 1 6 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 23 1 1 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 24 1 6 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 9 12 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 42 1 0 0 0 0 19 21 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 M END $$$$ DR0648 Estrone -OEChem-05042004212D 42 45 0 1 0 0 0 0 0999 V2000 9.1857 2.1767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -2.1309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 -0.0785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9288 0.9215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 -0.5785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 -0.0785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 1.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 -0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 0.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 0.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2868 -0.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 -1.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -0.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -2.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -0.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 -0.9238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -0.9979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 0.3465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 1.8964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 1.8964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -0.9502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -0.6925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 1.5041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 0.8138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -2.2004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -1.5046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 0.0067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 0.8362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 1.9215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 2.5415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 1.9215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 -2.6238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -2.6207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3719 0.5986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3457 -2.7967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8787 -0.2331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 20 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 21 1 6 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 1 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 22 1 1 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 23 1 6 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 15 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 39 1 0 0 0 0 18 20 2 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 M END $$$$ DR0650 Estrone sulfate -OEChem-05042004042D 46 49 0 1 0 0 0 0 0999 V2000 3.4022 -1.4701 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.9163 2.3342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2663 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8989 -2.3342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9056 -0.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6594 0.0789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6594 1.0789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7934 -0.4211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9273 0.0789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7934 1.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6056 -0.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9273 1.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8094 -1.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6056 1.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1892 0.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6594 2.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0173 -0.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9114 -1.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0093 -1.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0905 0.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0739 -2.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1426 -0.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1343 -1.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7493 -0.7663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5328 -0.8404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6635 0.5039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1919 2.0539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3948 2.0539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3546 -0.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1430 -0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7153 1.6615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3168 0.9713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0275 -2.0430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4186 -1.3471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6501 0.1642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6501 0.9936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2794 2.0789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6594 2.6989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0394 2.0789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5141 -2.4663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3124 -2.4632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1024 0.7560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0763 -2.6392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6093 -0.0756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 2 15 2 0 0 0 0 3 24 1 0 0 0 0 4 46 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 25 1 6 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 1 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 26 1 1 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 10 27 1 6 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 16 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 19 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 M END $$$$ DR0651 Estropipate -OEChem-05042004172D 62 65 0 1 0 0 0 0 0999 V2000 1.4022 1.1692 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9163 4.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2663 0.6658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5381 1.6725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8989 0.3051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9056 2.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 7.9951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 9.9951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6594 2.7182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6594 3.7182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7934 2.2182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9273 2.7182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7934 4.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6056 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9273 3.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8094 1.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6056 4.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1892 3.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6594 4.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0173 2.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9114 0.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0093 1.1697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0905 2.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0739 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1426 2.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1343 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6911 9.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6911 8.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9590 9.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9590 8.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7493 1.8729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5328 1.7988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6635 3.1432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1919 4.6931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3948 4.6931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3546 1.8465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1430 2.1042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7153 4.3008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3168 3.6105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0275 0.5963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4186 1.2922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6501 2.8034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6501 3.6329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2794 4.7182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6594 5.3382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0394 4.7182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5141 0.1729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3124 0.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1024 3.3953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0763 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6093 2.5636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9031 10.0777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3017 9.3874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3484 9.3874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7470 10.0777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9031 7.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3017 8.6028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3484 8.6028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7470 7.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 7.3751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 10.6151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 2 17 2 0 0 0 0 3 26 1 0 0 0 0 4 52 1 0 0 0 0 7 28 1 0 0 0 0 7 30 1 0 0 0 0 7 61 1 0 0 0 0 8 27 1 0 0 0 0 8 29 1 0 0 0 0 8 62 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 6 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 1 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 32 1 1 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 12 33 1 6 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 18 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 21 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 M END $$$$ DR0652 Eszopiclone -OEChem-05042004312D 44 47 0 1 0 0 0 0 0999 V2000 9.2619 -2.2732 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -0.5179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3426 0.0201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -4.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 1.1769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2531 3.0779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -2.2732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -1.4072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9639 1.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 1.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2746 2.8717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 2.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.4685 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3211 0.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5637 4.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -3.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -2.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -3.1392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -3.1392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -1.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -2.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4170 2.2132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5814 1.4333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6308 0.7634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2241 1.2958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2540 3.4914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6608 2.9590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4678 2.0416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3035 2.8215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2408 -1.0291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1531 3.8358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7564 4.6178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9744 4.2211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 -3.6762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 -3.6762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 -0.8702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 15 2 1 6 0 0 0 2 16 1 0 0 0 0 3 16 2 0 0 0 0 4 20 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 7 15 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 18 2 0 0 0 0 8 23 1 0 0 0 0 9 19 2 0 0 0 0 9 24 1 0 0 0 0 10 21 2 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 22 25 2 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 26 27 2 0 0 0 0 26 44 1 0 0 0 0 M END $$$$ DR0653 MK-595 -OEChem-05042004062D 31 31 0 0 0 0 0 0 0999 V2000 2.0000 1.3100 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6900 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 4.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.7023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.7731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 4.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.2977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.6074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 14 1 0 0 0 0 3 13 1 0 0 0 0 3 18 1 0 0 0 0 4 9 2 0 0 0 0 5 19 1 0 0 0 0 5 31 1 0 0 0 0 6 19 2 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 17 2 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 M END $$$$ DR0654 NSC-38348 -OEChem-05042004042D 41 42 0 0 0 0 0 0 0999 V2000 3.7320 0.6966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.4987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 1.6086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -2.1081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 0.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1226 1.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4763 2.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -1.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4333 2.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7870 3.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8344 1.0715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2411 0.5392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8540 0.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4473 0.5707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1432 1.1951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7364 1.7274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9294 2.6449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0937 1.8650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -1.3034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0226 2.5727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6259 3.3546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8440 2.9579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3763 3.1108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9796 3.8927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 3.4960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 -3.3034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.9234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -3.3034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.8403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 16 2 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 14 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 5 19 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 20 1 0 0 0 0 7 11 1 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 12 17 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 18 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 M END $$$$ DR0655 Ethanol -OEChem-05042004272D 9 8 0 0 0 0 0 0 0999 V2000 3.7320 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 M END $$$$ DR0656 Ethinyl estradiol -OEChem-05042004212D 46 49 0 1 0 0 0 0 0999 V2000 8.5677 1.8849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -2.4238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 0.6286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 -0.3714 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 -0.8714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8750 0.9333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1968 -0.3714 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 1.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 -0.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 0.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 0.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -1.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2868 -0.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 -1.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6851 1.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -0.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -2.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -0.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -1.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4951 2.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 -1.2167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -1.2908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 0.0536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 1.6035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 1.6035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -1.2431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -0.9854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 1.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 0.5209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.2862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 0.5433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -2.4934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -1.7974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 1.6286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 2.2486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 1.6286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 -2.9167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -2.9136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9833 2.3449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3719 0.3057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3457 -3.0896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8787 -0.5260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9973 2.4696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 1 0 0 0 1 41 1 0 0 0 0 2 21 1 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 1 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 23 1 6 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 1 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 25 1 6 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 19 1 0 0 0 0 17 22 3 0 0 0 0 18 20 2 0 0 0 0 18 42 1 0 0 0 0 19 21 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 22 45 1 0 0 0 0 M END $$$$ DR0658 Ethinylestradiol propanesulfonate -OEChem-05042004262D 58 61 0 1 0 0 0 0 0999 V2000 3.7320 -1.7630 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.6281 2.0423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 -2.2663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2287 -2.6271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2354 -0.8989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9892 0.7860 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9892 -0.2140 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1232 -0.7140 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9354 1.0908 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2572 -0.2140 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1232 1.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9354 -0.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2572 0.7860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5190 0.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1392 -1.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9892 1.7860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3472 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2412 -2.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3391 -1.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7455 1.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4203 -0.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4037 -2.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4724 -0.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5555 2.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -0.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0792 -1.0592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8626 -1.1333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9933 0.2110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5217 1.7610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7247 1.7610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6844 -1.0856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4728 -0.8279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0451 1.3686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6466 0.6784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9799 -0.1287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9799 0.7007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3573 -2.3359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7484 -1.6400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6092 1.7860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9892 2.4060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3692 1.7860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8439 -2.7592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6422 -2.7561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0437 2.5024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4323 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4061 -2.9322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9391 -0.3685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0577 2.6271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8656 -1.8796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 -1.2182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -2.0642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -2.2944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4918 -0.2620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8742 0.3603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2518 -0.2573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 26 1 0 0 0 0 9 2 1 1 0 0 0 2 47 1 0 0 0 0 3 24 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 1 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 29 1 6 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 30 1 1 0 0 0 9 14 1 0 0 0 0 9 20 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 10 31 1 6 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 18 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 22 1 0 0 0 0 20 25 3 0 0 0 0 21 23 2 0 0 0 0 21 48 1 0 0 0 0 22 24 2 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 M END $$$$ DR0659 Ethosuximide -OEChem-05042004062D 21 21 0 1 0 0 0 0 0999 V2000 5.5202 -0.8242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.1030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 0.4358 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2601 0.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2111 0.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 1.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4190 1.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 1.0524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 0.5647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2974 0.1309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8308 0.7232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8801 1.4358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 2.0558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6401 1.4358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.7230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0255 1.5941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5480 2.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8126 1.8519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 9 2 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 M END $$$$ DR0660 Ethyl biscoumacetate -OEChem-05042004192D 46 49 0 0 0 0 0 0 0999 V2000 4.6660 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8901 -0.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -2.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8901 -2.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7962 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7962 -1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 0.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8829 0.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -2.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8829 -2.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.4171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3319 -0.4171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3319 -2.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0521 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6535 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4401 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8201 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 18 1 0 0 0 0 2 20 1 0 0 0 0 3 16 1 0 0 0 0 3 29 1 0 0 0 0 4 12 1 0 0 0 0 4 40 1 0 0 0 0 5 13 1 0 0 0 0 5 41 1 0 0 0 0 6 16 2 0 0 0 0 7 17 2 0 0 0 0 8 18 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 31 1 0 0 0 0 10 12 2 0 0 0 0 10 17 1 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 19 1 0 0 0 0 14 21 2 0 0 0 0 15 20 1 0 0 0 0 15 22 2 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 21 32 1 0 0 0 0 22 26 1 0 0 0 0 22 33 1 0 0 0 0 23 27 1 0 0 0 0 23 34 1 0 0 0 0 24 28 1 0 0 0 0 24 35 1 0 0 0 0 25 27 2 0 0 0 0 25 36 1 0 0 0 0 26 28 2 0 0 0 0 26 37 1 0 0 0 0 27 38 1 0 0 0 0 28 39 1 0 0 0 0 29 30 1 0 0 0 0 29 42 1 0 0 0 0 29 43 1 0 0 0 0 30 44 1 0 0 0 0 30 45 1 0 0 0 0 30 46 1 0 0 0 0 M END $$$$ DR0661 Ethylmorphine -OEChem-05042004182D 46 50 0 1 0 0 0 0 0999 V2000 3.0974 -0.3872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0267 -1.3911 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.5557 -0.9155 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3793 -1.3911 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2030 -0.9155 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 -1.3911 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1052 -0.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 0.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2030 0.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4578 -0.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3793 0.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3422 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3793 -2.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 -2.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3793 1.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7078 -2.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 1.9377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9257 -2.0422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4944 -1.7140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9156 -1.6275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2420 0.3866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5456 0.0487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8136 -0.0721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4151 0.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0500 -0.0343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3649 0.3949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.9622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9163 -2.6521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 -3.4377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9163 1.7722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2539 -2.5455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1302 -2.5771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1618 -1.7009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 2.5577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 2.8545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 3.5448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.9991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.7722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.9252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 14 2 1 6 0 0 0 2 41 1 0 0 0 0 3 20 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 1 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 24 1 1 0 0 0 7 11 1 0 0 0 0 7 25 1 6 0 0 0 8 14 1 0 0 0 0 8 26 1 1 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 14 33 1 0 0 0 0 15 17 2 0 0 0 0 15 34 1 0 0 0 0 16 20 2 0 0 0 0 17 35 1 0 0 0 0 18 21 2 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 M END $$$$ DR0663 Ethynodiol diacetate -OEChem-05042004302D 60 63 0 1 0 0 0 0 0999 V2000 10.8814 1.0412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.9022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8970 -0.3618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -1.3989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1251 0.1501 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1251 -0.8499 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2591 -1.3499 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -0.8499 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0713 0.4549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2591 0.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0713 -1.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4831 -1.3567 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6550 -0.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2752 -2.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1251 1.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4750 -2.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3771 -2.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5562 -0.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6084 -1.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7640 1.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5396 -2.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -2.4055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7942 0.6329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4566 2.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6042 1.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -2.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2151 -1.6951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9985 -1.7692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1292 -0.4249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6576 1.1251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8606 1.1251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8203 -1.7215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6087 -1.4638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1810 0.7327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7825 0.0425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4995 -0.5069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1158 -0.7646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1158 0.0649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4932 -2.9718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8843 -2.2759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7451 1.1501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1251 1.7701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5051 1.1501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9798 -3.3951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7781 -3.3920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9644 -0.3260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1663 -0.3106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4038 -0.7353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9967 -1.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5420 -3.5680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0648 -2.0924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2660 2.9480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9678 0.7171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1065 1.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2407 1.7215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 -2.3574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -3.2034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -3.4336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 1 0 0 0 1 24 1 0 0 0 0 23 2 1 1 0 0 0 2 27 1 0 0 0 0 3 24 2 0 0 0 0 4 27 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 1 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 29 1 6 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 30 1 1 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 6 0 0 0 9 14 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 13 38 1 1 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 18 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 23 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 25 3 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 24 26 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 M END $$$$ DR0664 Etilamfetamine -OEChem-05042004322D 29 29 0 1 0 0 0 0 0999 V2000 3.7320 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 10 1 0 0 0 0 7 22 1 0 0 0 0 8 11 2 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 2 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 M END $$$$ DR0665 Etizolam -OEChem-05042004062D 38 41 0 0 0 0 0 0 0999 V2000 6.4000 2.2349 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0177 -1.6820 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7734 -1.6082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2734 0.5824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3595 -1.8947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8876 -2.7696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8724 -1.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6499 -0.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2734 0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6744 -1.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2697 -1.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6596 -0.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8969 -0.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9094 -2.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2948 -1.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 1.4834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1878 -3.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4028 2.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8423 1.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9689 3.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4084 2.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9717 3.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3407 0.4188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4555 -0.4684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2834 0.2853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2638 -0.6306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6796 -1.1728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7585 -2.8379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7404 -3.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6170 -3.7327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4075 -2.0227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8172 -2.7979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5925 -2.3882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4930 1.0458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3182 3.7228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7902 2.5054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7027 3.8439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 14 1 0 0 0 0 4 9 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 14 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 21 23 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 M END $$$$ DR0666 Etodolac -OEChem-05042004062D 42 44 0 1 0 0 0 0 0999 V2000 7.6255 -0.6113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3478 1.2147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8317 -0.4387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9225 0.1573 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9071 -0.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2831 -1.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7033 1.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6579 0.8350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3036 -1.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2891 -0.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2737 0.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4387 1.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9131 -1.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6125 0.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9757 1.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5707 -0.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8926 -1.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7531 -2.1325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5094 -2.3879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3687 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1312 0.8941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9426 1.3858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1649 1.2111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3220 -2.2217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9173 -1.6899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.1329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8588 1.3548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8946 2.2309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0185 2.2666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1115 -2.3981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5906 1.1911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0045 1.7312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9648 -0.4801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4795 -2.0643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1359 1.9360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3951 1.4670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8641 0.7262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9396 1.0299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 2 17 1 0 0 0 0 2 42 1 0 0 0 0 3 17 2 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 15 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 17 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 14 2 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 20 1 0 0 0 0 16 34 1 0 0 0 0 18 21 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 M END $$$$ DR0667 Etonogestrel -OEChem-05042004262D 52 55 0 1 0 0 0 0 0999 V2000 8.0319 1.8849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.6286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -0.3714 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -0.8714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -0.3714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 0.9333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 -0.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 1.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 0.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -0.8783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6610 0.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -1.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -1.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 2.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 1.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 1.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9594 2.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.2167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -1.2908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 0.0536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.2431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -0.9854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.6035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.6035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.2862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.5433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7674 -0.0284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -2.4934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -1.7974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0037 1.5209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6051 2.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -2.9167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -2.9136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 0.1524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 0.1678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8371 2.6655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9901 2.4386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2171 1.5916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4476 2.3449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 1.7486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2581 0.8186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -0.2569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -0.9435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.0896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4616 2.4696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 1 0 0 0 1 46 1 0 0 0 0 2 23 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 14 1 1 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 25 1 6 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 26 1 1 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 27 1 6 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 34 1 1 0 0 0 12 20 2 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 22 2 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 24 3 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 24 52 1 0 0 0 0 M END $$$$ DR0668 Etoperidone -OEChem-05042004092D 54 56 0 0 0 0 0 0 0999 V2000 2.0000 -5.1102 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8255 4.5534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 4.0922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3776 2.4830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5686 3.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 3.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9535 5.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0413 3.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9480 5.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4480 2.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.7179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.0276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.0276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.7179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.1929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.5026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.5026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.1929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.4724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.7821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.8071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.4974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.9724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.2821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.3002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.3002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9968 5.6242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3519 5.1557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6429 3.2716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9980 3.7401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.9202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.7302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0128 4.4936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5646 5.1751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8832 5.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8816 1.9559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7002 1.6417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0144 2.4603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 16 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 20 1 0 0 0 0 7 17 2 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 41 1 0 0 0 0 19 23 2 0 0 0 0 19 42 1 0 0 0 0 20 25 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 26 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 M END $$$$ DR0669 Etoposide -OEChem-05042004072D 74 80 0 1 0 0 0 0 0999 V2000 4.2690 -0.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1990 0.7902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.2154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2529 3.7569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5826 -0.3238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.7154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0530 3.7638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.7154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4493 -4.0279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9012 -4.8662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.2846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 -0.7846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -0.7846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 -1.7846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2102 0.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6041 -0.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.7154 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 -2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.2154 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 2.7154 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 2.2154 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 2.2154 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2250 -2.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0171 -3.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0450 2.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2170 -3.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1191 -3.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1510 4.2846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4651 -2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8713 -4.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1471 5.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -5.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3140 0.2159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6440 -1.1293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2111 1.3072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5938 0.7532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.4054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0018 3.1460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.8354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8678 1.7847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 -1.9753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5576 -3.6299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2496 2.1369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6567 2.8236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.5946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.1646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6123 4.5915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 3.3354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2817 -5.1653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -5.5800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7671 5.2870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1447 5.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5271 5.2822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -4.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8872 -2.8216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 -2.5946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5072 -1.7477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4231 -4.7477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.5946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0431 -5.8216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16 1 1 1 0 0 0 22 1 1 1 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 27 1 0 0 0 0 4 25 1 0 0 0 0 4 35 1 0 0 0 0 5 21 2 0 0 0 0 24 6 1 6 0 0 0 6 61 1 0 0 0 0 7 30 1 0 0 0 0 7 35 1 0 0 0 0 26 8 1 1 0 0 0 8 62 1 0 0 0 0 9 31 1 0 0 0 0 9 38 1 0 0 0 0 10 32 1 0 0 0 0 10 38 1 0 0 0 0 11 36 1 0 0 0 0 11 41 1 0 0 0 0 12 37 1 0 0 0 0 12 42 1 0 0 0 0 13 39 1 0 0 0 0 13 68 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 14 43 1 6 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 15 44 1 1 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 6 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 28 2 0 0 0 0 19 29 2 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 23 33 2 0 0 0 0 23 34 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 1 0 0 0 26 52 1 0 0 0 0 27 30 1 0 0 0 0 27 53 1 6 0 0 0 28 31 1 0 0 0 0 28 54 1 0 0 0 0 29 32 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 33 37 1 0 0 0 0 33 58 1 0 0 0 0 34 36 2 0 0 0 0 34 59 1 0 0 0 0 35 40 1 6 0 0 0 35 60 1 0 0 0 0 36 39 1 0 0 0 0 37 39 2 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 40 65 1 0 0 0 0 40 66 1 0 0 0 0 40 67 1 0 0 0 0 41 69 1 0 0 0 0 41 70 1 0 0 0 0 41 71 1 0 0 0 0 42 72 1 0 0 0 0 42 73 1 0 0 0 0 42 74 1 0 0 0 0 M END $$$$ DR0670 Etoricoxib -OEChem-05042003542D 39 41 0 0 0 0 0 0 0999 V2000 2.0000 -3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 9 1 0 0 0 0 2 17 1 0 0 0 0 5 10 1 0 0 0 0 5 21 2 0 0 0 0 6 20 1 0 0 0 0 6 23 2 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 12 14 2 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 18 1 0 0 0 0 15 20 2 0 0 0 0 16 19 2 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 22 2 0 0 0 0 18 33 1 0 0 0 0 19 21 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 M END $$$$ DR0671 Etravirine -OEChem-05042003592D 43 45 0 0 0 0 0 0 0999 V2000 3.7320 2.8450 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.3819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.3819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 2.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 9 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 3 37 1 0 0 0 0 4 17 2 0 0 0 0 4 18 1 0 0 0 0 5 18 2 0 0 0 0 5 21 1 0 0 0 0 6 21 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 27 3 0 0 0 0 8 28 3 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 14 2 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 14 27 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 20 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 22 24 1 0 0 0 0 22 38 1 0 0 0 0 23 25 2 0 0 0 0 23 39 1 0 0 0 0 24 26 2 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 26 28 1 0 0 0 0 M END $$$$ DR0672 Etretinate -OEChem-05042004162D 56 56 0 0 0 0 0 0 0999 V2000 3.7320 -5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -6.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -5.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 6.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 5.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 5.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 6.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 24 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 14 2 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 M END $$$$ DR0673 SC-20713 -OEChem-05042003562D 50 53 0 1 0 0 0 0 0999 V2000 8.5677 1.8849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -2.4238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 -0.3714 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.9288 0.6286 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0628 -0.8714 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1968 -0.3714 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0628 1.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 0.9333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.8750 -0.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 0.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2868 -0.8783 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.4586 0.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -1.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 -1.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -0.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -0.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6851 1.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -2.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -1.9271 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.4951 2.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9944 -0.9880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6021 -1.1773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7337 -0.0614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 1.6035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 1.6035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -1.2431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -0.9854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 1.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 0.5209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2987 -0.2584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.2862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 0.5433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -2.4934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -1.7974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 1.6286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 2.2486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 1.6286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 -2.9167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -2.9136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 0.1524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 0.1678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -0.2569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -0.9435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3457 -3.0896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9833 2.3449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 -2.5471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9973 2.4696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 47 1 0 0 0 0 2 21 1 0 0 0 0 2 50 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 23 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 24 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 22 3 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 M END $$$$ DR0674 Everolimus -OEChem-05042004242D 151154 0 1 0 0 0 0 0999 V2000 8.2865 -2.6318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1658 -1.9477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0811 3.4502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5434 -0.0888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6916 0.5792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2055 1.9192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2526 2.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0194 2.3509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2335 -4.3006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8113 1.9112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6377 -0.1040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.1183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9410 1.7939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1511 -0.0888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8113 2.9112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8075 0.3227 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5734 -0.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9811 1.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3998 -1.3049 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4602 -1.6470 0.0000 C 0 0 1 0 0 0 0 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0 0 267535 1 0 0 0 0 269272 1 0 0 0 0 269536 1 0 0 0 0 269537 1 0 0 0 0 270538 1 0 0 0 0 270539 1 0 0 0 0 270540 1 0 0 0 0 271273 1 0 0 0 0 271274 1 0 0 0 0 271544 1 0 0 0 0 272275 2 0 0 0 0 272276 1 0 0 0 0 274277 1 0 0 0 0 274546 1 0 0 0 0 275278 1 0 0 0 0 275548 1 0 0 0 0 276279 2 0 0 0 0 276549 1 0 0 0 0 277550 1 0 0 0 0 277551 1 0 0 0 0 277552 1 0 0 0 0 278281 2 0 0 0 0 278553 1 0 0 0 0 279281 1 0 0 0 0 279554 1 0 0 0 0 280282 1 0 0 0 0 281556 1 0 0 0 0 282557 1 0 0 0 0 282558 1 0 0 0 0 283284 1 0 0 0 0 283285 1 0 0 0 0 283560 1 0 0 0 0 285286 1 0 0 0 0 285561 1 0 0 0 0 285562 1 0 0 0 0 286288 1 0 0 0 0 286564 1 0 0 0 0 286565 1 0 0 0 0 287289 1 0 0 0 0 289566 1 0 0 0 0 289567 1 0 0 0 0 290291 1 0 0 0 0 291292 1 0 0 0 0 291569 1 0 0 0 0 292293 1 0 0 0 0 292571 1 0 0 0 0 292572 1 0 0 0 0 293294 2 0 0 0 0 294576 1 0 0 0 0 295577 1 0 0 0 0 M END $$$$ DR0677 Ezetimibe -OEChem-05042003572D 51 54 0 1 0 0 0 0 0999 V2000 2.0000 0.3435 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.9142 4.6736 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7071 2.0506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 0.3435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7071 -4.3636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.3435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4142 0.3435 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7071 -0.3636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4142 0.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7071 1.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7071 -1.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9142 1.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9142 1.2095 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5731 -1.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8411 -1.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 2.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5731 -2.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8411 -2.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7071 -3.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9142 2.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4142 2.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 3.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9142 2.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4142 3.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6515 -0.2293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1343 -0.6009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3066 -0.2671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9968 0.1314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0219 1.8201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3316 1.4216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5342 1.2095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1101 -1.5536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 -1.5536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 -1.0595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 1.7464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1101 -3.1736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 -3.1736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0342 0.3435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 -1.0595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 1.7464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 2.9416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7242 1.5386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 4.3445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5342 2.9416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2440 -4.6736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 30 1 0 0 0 0 3 10 2 0 0 0 0 14 4 1 1 0 0 0 4 44 1 0 0 0 0 5 22 1 0 0 0 0 5 51 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 6 0 0 0 7 10 1 0 0 0 0 7 31 1 0 0 0 0 8 11 1 1 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 37 1 0 0 0 0 15 20 1 0 0 0 0 15 38 1 0 0 0 0 16 21 2 0 0 0 0 16 39 1 0 0 0 0 17 23 1 0 0 0 0 17 40 1 0 0 0 0 18 24 2 0 0 0 0 18 41 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 23 27 2 0 0 0 0 23 45 1 0 0 0 0 24 27 1 0 0 0 0 24 46 1 0 0 0 0 25 28 1 0 0 0 0 25 47 1 0 0 0 0 26 29 2 0 0 0 0 26 48 1 0 0 0 0 28 30 2 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 M END $$$$ DR0679 Famciclovir -OEChem-05042004062D 42 43 0 0 0 0 0 0 0999 V2000 7.3239 1.9560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9702 1.4179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6775 2.4941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6166 0.8798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 -1.8461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 -3.4556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.1508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.6508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6811 0.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3704 -0.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3919 -0.8956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0132 1.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6596 0.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6648 -2.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6560 2.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9487 1.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9667 3.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2594 2.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0744 0.1333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3910 -1.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9842 -0.7767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3713 -0.2759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7781 -0.8082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4663 1.2975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6307 0.5176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6801 -0.1523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2734 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2848 -2.6508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.2708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5560 3.4582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1593 4.2401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3774 3.8434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8487 2.3820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4520 3.1640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6701 2.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.0308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 3 19 2 0 0 0 0 4 20 2 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 16 2 0 0 0 0 6 17 1 0 0 0 0 7 15 2 0 0 0 0 7 21 1 0 0 0 0 8 18 1 0 0 0 0 8 21 2 0 0 0 0 9 21 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 17 1 0 0 0 0 16 33 1 0 0 0 0 17 18 2 0 0 0 0 18 34 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 M END $$$$ DR0680 Famotidine -OEChem-05042004202D 35 35 0 0 0 0 0 0 0999 V2000 7.7513 -0.0255 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 0.3857 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.7545 0.5654 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1028 1.3367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7208 -0.5654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3629 0.6947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2545 -0.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8981 -0.9526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0146 -0.6947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4608 0.0766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7088 -0.3346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5498 0.9526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0571 0.3346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8002 -0.3346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4944 -0.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1060 0.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4455 -0.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7545 0.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0635 -0.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7577 -0.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5456 0.7163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7660 0.8820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3116 -0.7163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0913 -0.8820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0058 -1.0764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7855 -1.2421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3901 1.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3588 -1.3675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3084 -1.1442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3318 -0.5298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1695 0.0803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8377 -0.9410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0105 1.3675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9601 1.1442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 6 16 2 0 0 0 0 7 17 1 0 0 0 0 7 19 2 0 0 0 0 8 16 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 19 1 0 0 0 0 9 20 2 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 20 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 20 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 17 18 2 0 0 0 0 18 27 1 0 0 0 0 M END $$$$ DR0681 Febuxostat -OEChem-05042003552D 38 39 0 0 0 0 0 0 0999 V2000 3.7891 1.9571 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5158 3.6126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9170 4.6307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 1.9571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6859 3.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5103 3.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -3.2384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.5481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -5.1676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.9407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -4.0938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -4.0938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.9407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -5.1676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.1793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1874 3.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0503 4.2188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1843 4.0816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1513 4.1142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 22 1 0 0 0 0 3 38 1 0 0 0 0 4 22 2 0 0 0 0 5 17 2 0 0 0 0 5 18 1 0 0 0 0 6 21 3 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 16 2 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 M END $$$$ DR0683 Fedratinib hydrochloride -OEChem-05042004262D 80 80 0 0 0 0 0 0 0999 V2000 7.4143 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4143 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4860 8.1200 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.1463 13.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9860 7.2540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9860 8.9860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9143 15.7400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7444 12.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 7.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2181 11.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6822 11.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9501 11.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8162 12.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8489 11.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6579 13.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8270 11.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3270 12.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8783 13.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0123 12.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2803 12.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3520 8.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3520 9.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4142 13.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2803 11.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2181 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2181 10.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0841 8.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5482 12.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4142 11.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5482 11.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0841 9.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0841 11.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8162 11.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0841 12.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9501 13.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2181 13.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2289 11.6255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7841 11.0089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1595 13.3912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3479 13.5637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6354 10.8279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3934 11.1654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8286 11.9192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7419 12.7443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2769 13.5949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4798 13.5949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6138 12.1451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4108 12.1451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0831 7.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2400 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 7.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2400 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 7.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8151 9.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4142 13.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8172 11.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2181 7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6210 8.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0113 12.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4142 10.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6210 9.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6811 11.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6822 10.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9501 13.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5281 13.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6811 13.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9081 12.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4512 16.0500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3774 16.0500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4143 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4143 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 79 1 0 0 0 0 2 80 1 0 0 0 0 3 5 2 0 0 0 0 3 6 2 0 0 0 0 3 9 1 0 0 0 0 3 25 1 0 0 0 0 4 19 1 0 0 0 0 4 24 1 0 0 0 0 7 77 1 0 0 0 0 7 78 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 9 20 1 0 0 0 0 9 53 1 0 0 0 0 10 30 1 0 0 0 0 10 36 1 0 0 0 0 10 71 1 0 0 0 0 11 34 1 0 0 0 0 11 37 1 0 0 0 0 11 72 1 0 0 0 0 12 36 2 0 0 0 0 12 37 1 0 0 0 0 13 37 2 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 29 2 0 0 0 0 26 30 2 0 0 0 0 26 63 1 0 0 0 0 27 32 1 0 0 0 0 27 64 1 0 0 0 0 28 33 2 0 0 0 0 28 65 1 0 0 0 0 29 31 1 0 0 0 0 29 66 1 0 0 0 0 30 35 1 0 0 0 0 31 35 2 0 0 0 0 31 67 1 0 0 0 0 32 34 2 0 0 0 0 32 68 1 0 0 0 0 33 34 1 0 0 0 0 33 69 1 0 0 0 0 35 70 1 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 39 73 1 0 0 0 0 40 74 1 0 0 0 0 40 75 1 0 0 0 0 40 76 1 0 0 0 0 M END $$$$ DR0684 Felbamate -OEChem-05042004062D 31 31 0 0 0 0 0 0 0999 V2000 5.4641 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 2 10 1 0 0 0 0 2 17 1 0 0 0 0 3 16 2 0 0 0 0 4 17 2 0 0 0 0 5 16 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 17 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 18 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 12 24 1 0 0 0 0 13 15 2 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 M END $$$$ DR0685 Felodipine -OEChem-05042004062D 44 45 0 1 0 0 0 0 0999 V2000 8.1810 1.4836 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.8100 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7050 0.5760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -1.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -2.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -2.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -1.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -0.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 0.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 20 1 0 0 0 0 3 14 1 0 0 0 0 3 23 1 0 0 0 0 4 17 1 0 0 0 0 4 24 1 0 0 0 0 5 14 2 0 0 0 0 6 17 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 13 2 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 34 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 25 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 M END $$$$ DR0686 Fendiline -OEChem-05042004062D 49 51 0 1 0 0 0 0 0999 V2000 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7320 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 25 1 0 0 0 0 3 4 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 10 2 0 0 0 0 5 12 1 0 0 0 0 6 11 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 16 1 0 0 0 0 10 35 1 0 0 0 0 11 17 1 0 0 0 0 11 36 1 0 0 0 0 12 18 2 0 0 0 0 12 37 1 0 0 0 0 13 19 2 0 0 0 0 13 38 1 0 0 0 0 14 22 1 0 0 0 0 14 39 1 0 0 0 0 15 23 2 0 0 0 0 15 40 1 0 0 0 0 16 20 2 0 0 0 0 16 41 1 0 0 0 0 17 21 2 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 24 2 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 M END $$$$ DR0687 Fenethylline -OEChem-05042003592D 48 50 0 1 0 0 0 0 0999 V2000 3.7320 0.2842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.9111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 1.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -2.5206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1226 1.4024 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8550 0.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 0.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4333 2.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7905 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -1.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4118 2.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0796 1.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7225 3.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0582 2.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7010 3.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3688 2.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7086 1.8638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8344 0.6591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2411 0.1268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8540 -0.3740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4473 0.1583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7301 1.6576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4127 2.9726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8195 2.4402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3290 0.2440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2045 0.1966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2519 1.0721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -1.7158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 -3.7158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.3358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -3.7158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.1789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8870 1.2255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3084 3.9711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4722 1.5596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8936 4.3052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9755 3.0994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 18 2 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 15 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 31 1 0 0 0 0 5 13 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 6 20 1 0 0 0 0 7 13 1 0 0 0 0 7 15 2 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 M END $$$$ DR0688 Fenofibrate -OEChem-05042004062D 46 47 0 0 0 0 0 0 0999 V2000 8.9282 4.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -2.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4081 -3.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 -2.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 -0.5740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 -0.3470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 -1.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -4.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -4.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 6 1 0 0 0 0 2 11 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 9 2 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 17 1 0 0 0 0 12 33 1 0 0 0 0 13 18 2 0 0 0 0 13 34 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 M END $$$$ DR0690 Fentanyl citrate -OEChem-05042003562D 74 75 0 0 0 0 0 0 0999 V2000 0.5369 8.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1730 4.3695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4050 5.2355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5390 6.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9409 3.2355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6730 6.9676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 3.2355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6730 5.2355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 8.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 7.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 8.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 8.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 9.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 9.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 10.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 8.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 10.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 9.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 5.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8070 4.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1730 6.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5390 5.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8070 3.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1730 6.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 7.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 7.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 6.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 6.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 7.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 5.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 5.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 5.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 5.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 3.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8796 4.2277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 4.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 3.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0135 9.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6150 10.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 9.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 10.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 10.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 9.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 8.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 10.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 9.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5949 5.3181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1964 4.6278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7556 6.3136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0653 6.7121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8630 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9420 5.5455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 3.5455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9830 7.5045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 33 1 0 0 0 0 2 71 1 0 0 0 0 3 36 1 0 0 0 0 3 72 1 0 0 0 0 4 36 2 0 0 0 0 5 37 1 0 0 0 0 5 73 1 0 0 0 0 6 38 1 0 0 0 0 6 74 1 0 0 0 0 7 37 2 0 0 0 0 8 38 2 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 20 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 24 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 27 1 0 0 0 0 22 54 1 0 0 0 0 23 28 2 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 30 1 0 0 0 0 25 59 1 0 0 0 0 26 31 2 0 0 0 0 26 60 1 0 0 0 0 27 29 2 0 0 0 0 27 61 1 0 0 0 0 28 29 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 30 32 2 0 0 0 0 30 64 1 0 0 0 0 31 32 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 34 37 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 35 38 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 M END $$$$ DR0693 Fesoterodine -OEChem-05042004272D 67 68 0 1 0 0 0 0 0999 V2000 4.5981 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.4050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 4.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 3.3681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.3681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 4.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 2.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.8681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -2.7027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -2.0124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 27 1 0 0 0 0 2 25 1 0 0 0 0 2 67 1 0 0 0 0 3 27 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 7 6 1 6 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 35 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 36 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 37 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 21 1 0 0 0 0 17 20 2 0 0 0 0 17 50 1 0 0 0 0 18 23 1 0 0 0 0 18 51 1 0 0 0 0 19 24 2 0 0 0 0 19 52 1 0 0 0 0 20 22 1 0 0 0 0 20 25 1 0 0 0 0 21 22 2 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 23 26 2 0 0 0 0 23 55 1 0 0 0 0 24 26 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 M END $$$$ DR0695 Finasteride -OEChem-05042004202D 63 66 0 1 0 0 0 0 0999 V2000 7.9821 2.1774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.9203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6285 1.6393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -0.8222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3931 0.1778 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5271 -1.3222 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -0.8222 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7510 -1.3290 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 0.4826 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 0.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -1.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -2.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 -0.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -2.3706 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6451 -2.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 -0.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6500 1.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -1.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -2.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9391 2.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2498 3.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8897 2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9886 2.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -1.7415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 -0.3972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9018 0.9219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.1528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.1528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 0.7604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 0.0702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.6938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -1.4361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -2.9441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -2.2482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.7369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.0926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7463 -3.2206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -3.3674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -3.3643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.1778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.7978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.1778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 -0.3338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 0.2909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 -0.3243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 -0.1451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.5403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -0.9767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0425 1.1778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8391 3.3477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4424 4.1297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6605 3.7330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6970 1.6898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4790 2.0866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0823 2.8685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1812 3.4898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3993 3.0931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7960 2.3112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 23 2 0 0 0 0 3 16 1 0 0 0 0 3 23 1 0 0 0 0 3 52 1 0 0 0 0 4 21 1 0 0 0 0 4 24 1 0 0 0 0 4 54 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 28 1 6 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 18 1 1 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 29 1 1 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 6 0 0 0 9 16 1 0 0 0 0 9 19 1 1 0 0 0 9 20 1 0 0 0 0 10 15 1 0 0 0 0 10 21 1 1 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 6 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 22 2 0 0 0 0 20 51 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 M END $$$$ DR0696 Fingolimod -OEChem-05042003522D 55 55 0 0 0 0 0 0 0999 V2000 4.8301 5.4610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 3.7290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 4.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 4.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 3.0124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 3.7027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.9873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7475 4.3830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4378 3.9844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9127 4.8070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2225 5.2056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -2.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -3.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 5.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 5.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -3.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -4.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -5.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -5.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2101 5.4610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4501 3.7290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -5.3681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -6.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 51 1 0 0 0 0 2 8 1 0 0 0 0 2 52 1 0 0 0 0 3 4 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 12 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 18 20 2 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 M END $$$$ DR0697 Fingolimod hydrochloride -OEChem-05042003522D 57 56 0 0 0 0 0 0 0999 V2000 8.9871 5.9235 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 10.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3671 11.9030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 12.0369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 11.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 10.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 9.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8671 11.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8671 11.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 3.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 8.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 5.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 6.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 8.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 8.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 7.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 7.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 1.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0791 9.4543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4776 10.1446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7890 10.1195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3905 9.4293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4497 11.2490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7594 11.6475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2844 10.8249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9747 10.4264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 3.4543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 4.1446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 5.6196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5244 4.9293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0569 4.1196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6584 3.4293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2131 4.9543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6116 5.6446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 1.9543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8796 2.6446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 12.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 12.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 2.6196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 1.9293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 8.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 8.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 6.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 6.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6150 0.4543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0135 1.1446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9871 10.1709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7471 11.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 1.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9871 5.9235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 57 1 0 0 0 0 2 8 1 0 0 0 0 2 52 1 0 0 0 0 3 9 1 0 0 0 0 3 53 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 13 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 19 21 2 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 M END $$$$ DR0700 Flecainide acetate -OEChem-05042004092D 56 56 0 1 0 0 0 0 0999 V2000 1.3660 5.2320 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4282 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 1.7320 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 5.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0684 12.8410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2024 11.3410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 8.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 5.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 7.3660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9282 6.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 7.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 8.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 8.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 6.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 5.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3364 12.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2024 12.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5252 7.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5297 6.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3267 6.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0063 6.7834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4048 7.4737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4048 8.2584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0063 8.9486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3267 9.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5297 9.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5252 8.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9841 7.4486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5856 6.7584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 5.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 4.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9272 2.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.7460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3335 3.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1306 3.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4516 1.4737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8501 0.7834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6464 13.3779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7994 13.1510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0264 12.3040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6054 12.5310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 5 30 1 0 0 0 0 6 30 1 0 0 0 0 7 20 2 0 0 0 0 8 22 1 0 0 0 0 8 27 1 0 0 0 0 9 24 1 0 0 0 0 9 28 1 0 0 0 0 10 32 1 0 0 0 0 10 56 1 0 0 0 0 11 32 2 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 42 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 2 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 29 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 30 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 M END $$$$ DR0701 Flibanserin -OEChem-05042004272D 49 52 0 0 0 0 0 0 0999 V2000 5.5172 5.1705 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9294 5.0941 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4408 3.7584 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -3.7765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 -0.8645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 1.0366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.9717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -4.5812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 -0.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 -0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 0.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 0.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -1.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -2.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2101 1.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -3.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1886 2.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8529 3.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4993 3.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8314 3.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1851 4.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0633 0.1719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2277 -0.6081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2772 -1.2779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8704 -0.7456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9004 1.4500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3071 0.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1142 0.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9498 0.7802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 -2.4346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5812 -1.9023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 -1.4016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 -1.9339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9356 2.6035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6027 1.7318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -5.1705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1059 3.2717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0240 4.4774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 17 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 8 43 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 18 1 0 0 0 0 15 20 2 0 0 0 0 16 19 1 0 0 0 0 16 22 2 0 0 0 0 18 21 2 0 0 0 0 18 41 1 0 0 0 0 19 24 2 0 0 0 0 20 23 1 0 0 0 0 20 42 1 0 0 0 0 21 25 1 0 0 0 0 21 28 1 0 0 0 0 22 26 1 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 27 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 M END $$$$ DR0702 Flosequinan -OEChem-05042004122D 26 27 0 1 0 0 0 0 0999 V2000 7.2622 1.0000 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.0000 -1.0241 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9101 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1501 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8182 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6651 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4382 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 2 14 1 0 0 0 0 3 9 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 15 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 M END $$$$ DR0703 Flucloxacillin -OEChem-05042004002D 47 50 0 1 0 0 0 0 0999 V2000 4.6702 -0.4948 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.8948 0.8016 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7896 2.4144 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2298 -1.2201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5346 -2.5106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1819 -1.9754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0025 -0.0169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8261 3.1002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9437 -0.5074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2298 1.2053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1175 2.3946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9437 0.4926 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4825 -0.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8948 -0.8164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9354 0.4968 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9354 -0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2916 0.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2916 -0.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2038 -1.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 0.9485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5577 1.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5696 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7161 2.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7299 0.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6081 3.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7801 -0.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8398 1.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9404 -0.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0503 -0.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8124 1.3324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4564 -1.2548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1744 1.0688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6560 0.0788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7931 0.9448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9271 1.0820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9271 -1.0967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7931 -0.9596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6560 -0.0936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3915 1.8039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7262 -3.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8884 2.5436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1611 3.3769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3277 3.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9716 -1.2012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4482 1.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5296 -0.4627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 27 1 0 0 0 0 4 16 2 0 0 0 0 5 19 1 0 0 0 0 5 41 1 0 0 0 0 6 19 2 0 0 0 0 7 20 2 0 0 0 0 8 11 1 0 0 0 0 8 23 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 15 10 1 1 0 0 0 10 20 1 0 0 0 0 10 40 1 0 0 0 0 11 22 2 0 0 0 0 12 15 1 0 0 0 0 12 31 1 6 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 6 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 45 1 0 0 0 0 29 30 2 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 M END $$$$ DR0704 Fluconazole -OEChem-05042004062D 34 36 0 0 0 0 0 0 0999 V2000 2.0000 -0.3512 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.3512 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 0.6488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.1488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 1.7420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7026 -0.8457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 3.3512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1808 -0.1876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 3.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5116 0.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 2.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6808 -1.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.2314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.5411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2070 1.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5716 0.0499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4220 1.1857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2419 3.5582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6405 1.1620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7974 2.4204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 20 1 0 0 0 0 3 10 1 0 0 0 0 3 27 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 19 1 0 0 0 0 6 21 2 0 0 0 0 7 22 2 0 0 0 0 8 18 2 0 0 0 0 8 21 1 0 0 0 0 9 19 2 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 15 28 1 0 0 0 0 16 20 2 0 0 0 0 16 29 1 0 0 0 0 17 20 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 M END $$$$ DR0705 Fludrocortisone -OEChem-05042004052D 56 59 0 1 0 0 0 0 0999 V2000 5.0182 0.3722 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0319 1.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 1.1062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0465 2.4920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8722 1.6754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.6062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -0.3938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -0.8938 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -0.3938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 0.9109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5271 1.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -0.9007 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6610 0.6062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 -0.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 0.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -1.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -1.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4163 0.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -1.3131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.5811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.5811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 1.2262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.2655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -1.0078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.3086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.5209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -2.5157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -1.8198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.6062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.2262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.6062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -2.9390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -2.9360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 0.1301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 0.1455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0005 0.2492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2087 0.6259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8320 -0.1659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4476 2.3225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -0.2792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -0.9659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 1.7262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.1120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7146 0.5756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5074 0.6575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4382 1.4222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 6 0 0 0 11 2 1 6 0 0 0 2 49 1 0 0 0 0 14 3 1 1 0 0 0 3 52 1 0 0 0 0 4 23 2 0 0 0 0 5 27 1 0 0 0 0 5 56 1 0 0 0 0 6 26 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 1 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 28 1 6 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 29 1 1 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 16 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 1 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 20 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 25 2 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 24 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 M END $$$$ DR0707 Flumethasone -OEChem-05042003582D 57 60 0 1 0 0 0 0 0999 V2000 5.0182 0.2562 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6489 -3.5791 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0319 1.7465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 0.9902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.9730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8566 2.9624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.4902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -0.5098 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -1.0098 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -0.5098 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 0.7949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 -0.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 0.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 -0.0098 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 0.4902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7510 -1.0167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5431 -2.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.5791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7430 -2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 1.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -0.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4163 -0.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0465 2.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -2.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.3551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -1.4291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.3815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -1.1238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.4651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.4651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2046 -0.5621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 1.1102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -2.6317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -1.9358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.4902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.1102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.4902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1087 -2.8901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -0.6298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5429 -0.0098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 0.6102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0005 0.1332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2087 0.5099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8320 -0.2819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4476 2.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 0.1673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 1.6102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.2280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7757 2.9337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4502 2.2061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -0.6644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7928 3.5791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 6 0 0 0 20 2 1 6 0 0 0 12 3 1 6 0 0 0 3 50 1 0 0 0 0 16 4 1 1 0 0 0 4 52 1 0 0 0 0 5 22 2 0 0 0 0 6 27 1 0 0 0 0 6 57 1 0 0 0 0 7 29 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 1 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 6 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 31 1 1 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 23 1 6 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 21 1 0 0 0 0 17 24 1 1 0 0 0 17 25 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 21 26 2 0 0 0 0 22 27 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 28 2 0 0 0 0 25 51 1 0 0 0 0 26 29 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 M END $$$$ DR0708 Flunarizine -OEChem-05042004302D 56 59 0 0 0 0 0 0 0999 V2000 8.9282 -4.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 9 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 13 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 22 2 0 0 0 0 13 42 1 0 0 0 0 14 18 1 0 0 0 0 14 43 1 0 0 0 0 15 19 1 0 0 0 0 15 44 1 0 0 0 0 16 20 2 0 0 0 0 16 45 1 0 0 0 0 17 21 2 0 0 0 0 17 46 1 0 0 0 0 18 23 2 0 0 0 0 18 47 1 0 0 0 0 19 24 2 0 0 0 0 19 48 1 0 0 0 0 20 23 1 0 0 0 0 20 49 1 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 27 53 1 0 0 0 0 28 30 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 M END $$$$ DR0710 Flunisolide -OEChem-05042004292D 62 66 0 1 0 0 0 0 0999 V2000 2.9438 -0.8087 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.0594 -1.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4073 -2.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4739 2.2154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7828 0.6301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6092 -0.1850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.8598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3399 -0.2845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4739 -0.7845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6079 -0.2845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0770 -0.9516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6079 0.7155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6718 -1.8594 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6831 -1.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3399 0.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4739 1.2154 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7140 1.2501 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7140 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 0.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 -0.3054 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2632 -2.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8865 -0.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 0.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5838 1.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7390 2.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7997 -0.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7624 -2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2415 -1.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 1.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 2.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7869 -1.2851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6144 -1.1345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3440 0.2905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3271 -2.6364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0666 -1.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6840 -2.3764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9505 0.6078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5520 1.2981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0108 1.5254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3203 -1.2982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1185 -1.2890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5160 -0.3215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7429 0.5255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8960 0.7524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 0.0036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8896 1.2041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1231 2.0493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2780 2.2827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2819 2.6344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0108 2.5255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4525 -1.2858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2453 -1.2032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2252 -3.2013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0719 -3.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2996 -2.5822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3699 -2.4248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8480 -1.6898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1131 -1.2116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 0.9594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8150 3.5117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1754 -0.4377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20 1 1 6 0 0 0 2 11 1 0 0 0 0 2 21 1 0 0 0 0 3 13 1 0 0 0 0 3 21 1 0 0 0 0 16 4 1 1 0 0 0 4 51 1 0 0 0 0 5 22 2 0 0 0 0 6 26 1 0 0 0 0 6 62 1 0 0 0 0 7 31 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 1 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 32 1 6 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 33 1 1 0 0 0 11 13 1 0 0 0 0 11 22 1 1 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 34 1 6 0 0 0 13 14 1 0 0 0 0 13 35 1 1 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 1 0 0 0 17 25 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 23 1 0 0 0 0 20 46 1 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 22 26 1 0 0 0 0 23 29 2 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 30 2 0 0 0 0 25 50 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 31 1 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 M END $$$$ DR0712 Flunitrazepam -OEChem-05042004062D 35 37 0 0 0 0 0 0 0999 V2000 5.5096 0.7381 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9123 -0.4474 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.0405 1.0492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5984 -2.0984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6235 -0.0740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0444 0.0492 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.3802 -0.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 -1.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5984 0.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2742 0.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1896 -0.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2742 -2.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6235 -1.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8209 1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1803 -0.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1803 -1.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8209 -3.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7765 1.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0879 1.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9990 2.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3104 2.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2660 3.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2670 0.6797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 -0.5884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 -1.3615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2670 -2.6296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7160 -1.8078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2165 -3.2113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9589 -3.6778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4254 -2.9354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4954 1.6209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5915 2.5759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8559 3.2003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4039 3.6778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 14 2 0 0 0 0 3 7 1 0 0 0 0 4 7 2 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 18 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 11 24 1 0 0 0 0 12 14 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 17 2 0 0 0 0 13 27 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 16 17 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 32 1 0 0 0 0 21 23 1 0 0 0 0 21 33 1 0 0 0 0 22 23 2 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 M CHG 2 3 -1 7 1 M END $$$$ DR0713 Fluocinolone acetonide -OEChem-05042004232D 62 66 0 1 0 0 0 0 0999 V2000 5.9499 1.6551 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9438 -0.8087 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.0594 -1.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4073 -2.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4739 2.2154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7828 0.6301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6092 -0.1850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.8598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3399 -0.2845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4739 -0.7845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6079 -0.2845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0770 -0.9516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6079 0.7155 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6718 -1.8594 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6831 -1.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3399 0.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4739 1.2154 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7140 1.2501 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7140 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 0.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 -0.3054 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8865 -0.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2632 -2.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 0.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3626 2.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7390 2.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7997 -0.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7624 -2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2415 -1.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 1.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 2.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7869 -1.2851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6144 -1.1345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3271 -2.6364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0666 -1.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6840 -2.3764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9505 0.6078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5520 1.2981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0108 1.5254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3203 -1.2982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1185 -1.2890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5160 -0.3215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7429 0.5255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8960 0.7524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 0.0036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8345 1.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7648 2.4830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8908 2.4134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2819 2.6344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0108 2.5255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4525 -1.2858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2453 -1.2032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2252 -3.2013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0719 -3.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2996 -2.5822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3699 -2.4248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8480 -1.6898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1131 -1.2116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 0.9594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8150 3.5117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1754 -0.4377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13 1 1 6 0 0 0 21 2 1 6 0 0 0 3 12 1 0 0 0 0 3 23 1 0 0 0 0 4 14 1 0 0 0 0 4 23 1 0 0 0 0 17 5 1 1 0 0 0 5 51 1 0 0 0 0 6 22 2 0 0 0 0 7 27 1 0 0 0 0 7 62 1 0 0 0 0 8 32 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 9 20 1 1 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 33 1 6 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 11 34 1 1 0 0 0 12 14 1 0 0 0 0 12 22 1 1 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 1 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 1 0 0 0 18 26 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 2 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 31 2 0 0 0 0 26 50 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 32 1 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 M END $$$$ DR0714 Fluocinonide -OEChem-05042004312D 67 71 0 1 0 0 0 0 0999 V2000 5.9499 1.6551 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9438 -0.8087 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.0594 -1.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4073 -2.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4739 2.2154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7828 0.6301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6092 -0.1850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.8598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6261 -1.5871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3399 -0.2845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4739 -0.7845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6079 -0.2845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0770 -0.9516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6079 0.7155 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6718 -1.8594 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6831 -1.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3399 0.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4739 1.2154 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7140 1.2501 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7140 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 0.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 -0.3054 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8865 -0.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2632 -2.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 0.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3626 2.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7390 2.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7997 -0.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7624 -2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2415 -1.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 1.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 2.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5224 -0.5925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3319 -0.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7869 -1.2851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6144 -1.1345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3271 -2.6364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0666 -1.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6840 -2.3764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9505 0.6078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5520 1.2981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0108 1.5254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3203 -1.2982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1185 -1.2890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5160 -0.3215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7429 0.5255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8960 0.7524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 0.0036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8345 1.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7648 2.4830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8908 2.4134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2819 2.6344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0108 2.5255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4525 -1.2858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2453 -1.2032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2252 -3.2013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0719 -3.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2996 -2.5822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3699 -2.4248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8480 -1.6898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1131 -1.2116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 0.9594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8150 3.5117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6959 -0.5073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8338 0.3586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9679 0.4965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14 1 1 6 0 0 0 22 2 1 6 0 0 0 3 13 1 0 0 0 0 3 24 1 0 0 0 0 4 15 1 0 0 0 0 4 24 1 0 0 0 0 18 5 1 1 0 0 0 5 54 1 0 0 0 0 6 23 2 0 0 0 0 7 28 1 0 0 0 0 7 34 1 0 0 0 0 8 33 2 0 0 0 0 9 34 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 10 21 1 1 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 36 1 6 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 12 37 1 1 0 0 0 13 15 1 0 0 0 0 13 23 1 1 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 1 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 1 0 0 0 19 27 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 25 1 0 0 0 0 22 49 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 2 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 32 2 0 0 0 0 27 53 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 33 1 0 0 0 0 31 63 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 34 35 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 M END $$$$ DR0715 BRN-3122594 -OEChem-05042004302D 56 59 0 1 0 0 0 0 0999 V2000 5.6489 -3.3046 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 1.2647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9821 2.7643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9391 3.1767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.7647 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -0.2353 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -0.7353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -0.2353 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 1.0694 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 1.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 0.2647 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 0.7647 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7510 -0.7421 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5431 -1.7768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.3046 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7430 -1.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6500 2.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 0.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 0.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6285 2.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.0805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -1.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 0.1897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9018 1.5088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.1069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -0.8493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.7396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.7396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2046 -0.2876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 1.3847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -2.3572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -1.6613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.7647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.3847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.7647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1087 -2.6156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -0.3553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5429 0.2647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 0.8847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 0.2530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 0.8778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 0.2626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 0.4418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 1.8847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -2.9535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6490 1.6065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2423 2.1388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -0.3898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5458 3.3046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18 1 1 6 0 0 0 14 2 1 1 0 0 0 2 51 1 0 0 0 0 3 20 2 0 0 0 0 4 25 1 0 0 0 0 4 56 1 0 0 0 0 5 27 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 1 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 6 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 29 1 1 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 30 1 6 0 0 0 10 13 1 0 0 0 0 10 20 1 1 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 21 1 6 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 19 1 0 0 0 0 15 22 1 1 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 19 24 2 0 0 0 0 20 25 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 26 2 0 0 0 0 23 50 1 0 0 0 0 24 27 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 M END $$$$ DR0716 Fluorometholone -OEChem-05042004312D 56 59 0 1 0 0 0 0 0999 V2000 5.0182 0.8578 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0319 2.3480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 1.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0465 2.9775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.0917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 0.0917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -0.4083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 0.0917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 1.3964 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5271 1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 1.0917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 -0.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -0.4151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9229 0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -1.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -1.9775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -1.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 1.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4163 0.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 0.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6489 -2.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -0.7535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -0.8276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 2.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 2.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 1.7117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -0.7799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -0.5222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -2.0302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -1.3343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 1.0064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1087 -2.2886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 2.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.7117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 2.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0005 0.7347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2087 1.1114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8320 0.3196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 0.7688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4476 2.8081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 2.2117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 -2.9799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6513 -3.5975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2689 -2.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -2.6264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -0.0628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8090 1.0086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6281 1.3214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3153 2.1405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 6 0 0 0 10 2 1 6 0 0 0 2 47 1 0 0 0 0 12 3 1 1 0 0 0 3 48 1 0 0 0 0 4 20 2 0 0 0 0 5 27 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 18 1 1 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 28 1 6 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 29 1 1 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 19 1 0 0 0 0 14 21 1 1 0 0 0 14 22 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 6 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 24 2 0 0 0 0 20 26 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 25 2 0 0 0 0 22 46 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 27 1 0 0 0 0 24 52 1 0 0 0 0 25 27 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 M END $$$$ DR0720 Fluoxetine hydrochloride -OEChem-05042004232D 42 42 0 1 0 0 0 0 0999 V2000 8.2700 4.3100 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 9.1200 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8671 8.1200 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8671 8.1200 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 4.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 3.6200 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1350 4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 7.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5335 4.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 4.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8705 3.1450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6675 3.1450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2700 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 4.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 3.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2700 6.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 6.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2700 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 42 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 20 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 12 15 2 0 0 0 0 12 30 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 32 1 0 0 0 0 15 18 1 0 0 0 0 15 33 1 0 0 0 0 16 21 1 0 0 0 0 16 34 1 0 0 0 0 17 22 2 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 M END $$$$ DR0722 Fluphenazine decanoate -OEChem-05042004062D 85 88 0 0 0 0 0 0 0999 V2000 11.5263 -7.7327 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.9205 -5.2052 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 15.5597 -6.5726 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 14.5531 -4.8444 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -5.7327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -6.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -6.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -7.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -7.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2862 -5.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 5.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7663 -5.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 6.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1923 -6.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2862 -7.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7663 -7.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1923 -7.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 7.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8602 -6.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8602 -7.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0564 -5.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 7.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -3.7076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -3.7076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 -1.8403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 -1.1501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -2.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -3.3153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.7577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.7577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 -3.3403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 -2.6501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 -4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 -4.8153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -1.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -1.8153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 -4.8403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 -4.1501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -0.3403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 4.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 4.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.6847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 3.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 4.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 4.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2791 -5.0780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 5.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 6.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7735 -5.0780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 6.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 5.6847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2791 -8.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7735 -8.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7281 -7.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 7.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 7.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3245 -5.8998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3245 -7.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 8.3043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 8.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 7.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 40 1 0 0 0 0 3 40 1 0 0 0 0 4 40 1 0 0 0 0 5 18 1 0 0 0 0 5 30 1 0 0 0 0 6 30 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 13 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 17 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 18 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 19 21 2 0 0 0 0 19 28 1 0 0 0 0 20 22 1 0 0 0 0 20 31 2 0 0 0 0 21 34 1 0 0 0 0 22 35 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 26 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 27 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 29 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 30 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 33 2 0 0 0 0 28 70 1 0 0 0 0 29 32 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 31 38 1 0 0 0 0 31 73 1 0 0 0 0 32 37 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 33 36 1 0 0 0 0 33 40 1 0 0 0 0 34 36 2 0 0 0 0 34 76 1 0 0 0 0 35 39 1 0 0 0 0 35 77 1 0 0 0 0 36 78 1 0 0 0 0 37 41 1 0 0 0 0 37 79 1 0 0 0 0 37 80 1 0 0 0 0 38 39 2 0 0 0 0 38 81 1 0 0 0 0 39 82 1 0 0 0 0 41 83 1 0 0 0 0 41 84 1 0 0 0 0 41 85 1 0 0 0 0 M END $$$$ DR0723 Fluphenazine enanthate -OEChem-05042004062D 76 79 0 0 0 0 0 0 0999 V2000 9.7942 -6.7327 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.1884 -4.2052 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 13.8277 -5.5726 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.8210 -3.8444 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.7327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -5.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -6.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -6.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5542 -4.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0343 -4.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4603 -5.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5542 -6.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0343 -6.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4603 -6.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1282 -5.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1282 -6.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3244 -4.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -2.7076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -2.7076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -0.8403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -0.1501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 -1.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -2.3153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.2423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.2423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -2.3403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -1.6501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -3.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 -3.8153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.8153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 -3.8403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 -3.1501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5470 -4.0780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0414 -4.0780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5470 -7.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 3.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 4.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0414 -7.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 4.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 3.6847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9960 -6.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5925 -4.8998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 5.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 5.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5925 -6.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 5.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 5.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 6.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 7.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 6.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 36 1 0 0 0 0 3 36 1 0 0 0 0 4 36 1 0 0 0 0 5 18 1 0 0 0 0 5 26 1 0 0 0 0 6 26 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 13 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 17 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 18 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 24 2 0 0 0 0 21 27 1 0 0 0 0 22 30 2 0 0 0 0 23 25 2 0 0 0 0 23 57 1 0 0 0 0 24 33 1 0 0 0 0 24 58 1 0 0 0 0 25 32 1 0 0 0 0 25 36 1 0 0 0 0 26 28 1 0 0 0 0 27 32 2 0 0 0 0 27 61 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 31 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 35 1 0 0 0 0 30 64 1 0 0 0 0 31 34 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 33 35 2 0 0 0 0 33 68 1 0 0 0 0 34 37 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 37 38 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 38 74 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 M END $$$$ DR0725 Fluprednisolone -OEChem-05042004212D 54 57 0 1 0 0 0 0 0999 V2000 5.6489 -2.9775 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0319 2.3480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 1.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0465 2.9775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8722 2.1609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.0917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 0.0917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -0.4083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 0.0917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 1.3964 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5271 1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 1.0917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 -0.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -0.4151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9229 0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -1.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -1.9775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7430 -1.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 1.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 0.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 0.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -0.7535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -0.8276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 0.5167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 2.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 2.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 1.7117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -0.7799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -0.5222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 1.0064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -2.0302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -1.3343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 2.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.7117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 2.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1087 -2.2886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 0.5801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 1.2048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 0.5896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 0.7688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4476 2.8081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 2.2117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -2.6264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7146 1.0611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5074 1.1431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -0.0628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4382 1.9078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19 1 1 6 0 0 0 11 2 1 6 0 0 0 2 48 1 0 0 0 0 13 3 1 1 0 0 0 3 49 1 0 0 0 0 4 21 2 0 0 0 0 5 25 1 0 0 0 0 5 54 1 0 0 0 0 6 27 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 1 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 28 1 6 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 29 1 1 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 30 1 6 0 0 0 11 16 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 20 1 0 0 0 0 15 22 1 1 0 0 0 15 23 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 26 2 0 0 0 0 23 47 1 0 0 0 0 24 27 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 M END $$$$ DR0727 Flurandrenolide -OEChem-05042003572D 64 68 0 1 0 0 0 0 0999 V2000 2.9438 -0.8087 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.0594 -1.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4073 -2.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4739 2.2154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7828 0.6301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6092 -0.1850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.8598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3399 -0.2845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4739 -0.7845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6079 -0.2845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0770 -0.9516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6079 0.7155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6831 -1.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6718 -1.8594 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3399 0.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4739 1.2154 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7140 1.2501 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7140 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 0.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 0.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 -0.3054 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8865 -0.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2632 -2.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7390 2.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5838 1.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 1.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7997 -0.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7624 -2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2415 -1.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 2.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7869 -1.2851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6144 -1.1345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3440 0.2905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0666 -1.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6840 -2.3764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3271 -2.6364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9505 0.6078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5520 1.2981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0108 1.5254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3203 -1.2982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1185 -1.2890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5160 -0.3215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7429 0.5255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8960 0.7524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 0.0036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3473 2.2146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9615 2.9135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8896 1.2041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1231 2.0493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2780 2.2827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0108 2.5255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2125 3.3615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4142 3.3708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 0.9594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4525 -1.2858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2453 -1.2032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2252 -3.2013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0719 -3.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2996 -2.5822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3699 -2.4248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8480 -1.6898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1131 -1.2116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1754 -0.4377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21 1 1 6 0 0 0 2 11 1 0 0 0 0 2 23 1 0 0 0 0 3 14 1 0 0 0 0 3 23 1 0 0 0 0 16 4 1 1 0 0 0 4 52 1 0 0 0 0 5 22 2 0 0 0 0 6 28 1 0 0 0 0 6 64 1 0 0 0 0 7 31 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 1 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 6 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 33 1 1 0 0 0 11 14 1 0 0 0 0 11 22 1 1 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 34 1 6 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 1 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 20 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 1 0 0 0 18 21 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 27 2 0 0 0 0 21 46 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 23 30 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 31 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 31 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 M END $$$$ DR0728 Flurazepam -OEChem-05042004062D 50 52 0 0 0 0 0 0 0999 V2000 7.0444 1.7043 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5096 2.3932 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5984 -0.4433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3104 -3.0734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6235 1.5811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8209 -1.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0879 -2.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 0.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5774 -3.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2660 -3.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 1.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6235 -0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5984 1.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1896 0.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2742 -0.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2742 1.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7999 -4.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4885 -4.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8209 2.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1803 0.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1803 1.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7765 3.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0879 3.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9990 4.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3104 4.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2660 4.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1573 -1.9391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3922 -1.1774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7515 -1.5776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5166 -2.3392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2410 -3.2327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0060 -3.9944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8852 -3.3372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3431 -2.7529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 1.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 0.2936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2670 -0.9744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2670 2.3348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1954 -4.8664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9378 -5.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4043 -4.5905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8840 -4.4810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6265 -4.9475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0930 -4.2051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7160 -0.1527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4954 3.2760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5915 4.2310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8559 4.8554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4039 5.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 13 2 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 14 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 2 0 0 0 0 9 16 1 0 0 0 0 10 18 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 19 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 14 20 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 21 2 0 0 0 0 16 38 1 0 0 0 0 17 22 2 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 M END $$$$ DR0731 Flurbiprofen sodium -OEChem-05042004012D 31 31 0 1 0 0 0 0 0999 V2000 5.4641 -4.0000 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 10 1 0 0 0 0 3 14 1 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 20 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 9 11 2 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 18 2 0 0 0 0 16 28 1 0 0 0 0 17 19 2 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 M CHG 2 1 1 3 -1 M END $$$$ DR0732 Fluspirilene -OEChem-05042004062D 66 70 0 1 0 0 0 0 0999 V2000 2.0000 -0.9651 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -4.4292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.2788 -0.9931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5878 1.5760 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 9.0000 0.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5388 0.2670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0000 0.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 1.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 -0.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 1.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 -0.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5878 -0.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5388 1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 0.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2788 2.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -0.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -0.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9479 3.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3006 2.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -1.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6389 4.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9916 3.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6607 4.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -1.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -1.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -2.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -3.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -3.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0826 1.8451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 2.2436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -0.7096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0826 -0.3111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6077 2.2436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9174 1.8451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9174 -0.3111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6077 -0.7096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1554 1.2022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6677 1.8734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1077 1.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4174 0.9790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0404 -0.0974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3923 -0.7096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0826 -0.3111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6077 0.5115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9174 0.1130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6200 -0.9651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5544 3.1413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8858 2.2742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0537 4.6820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3852 3.8149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4691 5.0188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 -2.3680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8100 -1.2942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 0.4379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3800 -2.6971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 -2.3680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6200 -2.6971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 0.4379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1900 -4.1001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 35 1 0 0 0 0 3 12 2 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 48 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 16 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 53 1 0 0 0 0 19 23 1 0 0 0 0 19 54 1 0 0 0 0 20 24 2 0 0 0 0 20 55 1 0 0 0 0 21 26 2 0 0 0 0 21 28 1 0 0 0 0 22 27 2 0 0 0 0 22 29 1 0 0 0 0 23 25 2 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 30 1 0 0 0 0 26 59 1 0 0 0 0 27 31 1 0 0 0 0 27 60 1 0 0 0 0 28 32 2 0 0 0 0 28 61 1 0 0 0 0 29 33 2 0 0 0 0 29 62 1 0 0 0 0 30 34 2 0 0 0 0 30 63 1 0 0 0 0 31 35 2 0 0 0 0 31 64 1 0 0 0 0 32 34 1 0 0 0 0 32 65 1 0 0 0 0 33 35 1 0 0 0 0 33 66 1 0 0 0 0 M END $$$$ DR0733 Flutamide -OEChem-05042004062D 30 30 0 0 0 0 0 0 0999 V2000 3.5981 2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 4 11 2 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 21 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 10 13 2 0 0 0 0 10 17 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 M CHG 2 5 -1 8 1 M END $$$$ DR0735 Fluticasone furoate -OEChem-05042004312D 66 70 0 1 0 0 0 0 0999 V2000 10.0622 0.3638 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0182 -0.3529 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6489 -4.1882 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.7851 0.5419 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0319 1.1374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 0.3810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5576 1.6850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1931 2.4225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5210 2.5793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -0.1190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -1.1190 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -1.6190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -1.1190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 0.1858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 -1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 0.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 -0.6190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -0.1190 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7510 -1.6258 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5431 -2.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -3.1882 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7430 -2.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -0.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 0.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4163 -0.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -1.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -3.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -1.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2415 2.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -2.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8722 0.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4996 2.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6058 3.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6930 4.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0225 3.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.9642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -2.0383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.9906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -1.7329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 0.8560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 0.8560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2046 -0.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -3.2409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -2.5450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 0.8810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 0.8810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1087 -3.4993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -1.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5429 -0.6190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 0.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0005 -0.4760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2087 -0.0993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8320 -0.8911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 -0.4418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 1.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.8371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -1.2735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2198 1.4636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4270 1.3817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1433 4.0890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5651 4.7949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4060 3.5121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 33 1 0 0 0 0 14 2 1 6 0 0 0 23 3 1 6 0 0 0 4 33 1 0 0 0 0 15 5 1 6 0 0 0 5 31 1 0 0 0 0 19 6 1 1 0 0 0 6 59 1 0 0 0 0 7 26 2 0 0 0 0 8 31 2 0 0 0 0 9 32 2 0 0 0 0 10 34 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 22 1 1 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 6 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 39 1 1 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 25 1 6 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 24 1 0 0 0 0 20 27 1 1 0 0 0 20 28 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 29 2 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 30 2 0 0 0 0 28 58 1 0 0 0 0 29 32 1 0 0 0 0 29 60 1 0 0 0 0 30 32 1 0 0 0 0 30 61 1 0 0 0 0 31 34 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 36 37 2 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 M END $$$$ DR0736 Fluticasone propionate -OEChem-05042004112D 65 68 0 1 0 0 0 0 0999 V2000 10.0622 1.0652 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0182 0.3484 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6489 -3.4869 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.7851 1.2432 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0319 1.8387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 1.0824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5576 2.3863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1931 3.1238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.5824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -0.4176 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -0.9176 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -0.4176 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 0.8871 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 -0.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 1.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 0.0824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 0.5824 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7510 -0.9245 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5431 -1.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.4869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7430 -1.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 0.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 1.4735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4163 0.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.8883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2415 2.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4996 3.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8722 1.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5480 3.1795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.2629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -1.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.2893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -1.0316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.5573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.5573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2046 0.6347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 1.2024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -2.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -1.8436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.5824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.2024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.5824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1087 -2.7979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -0.5376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5429 0.0824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 0.7024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0005 0.2254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2087 0.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8320 -0.1897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 0.2595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 1.7024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.1358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -0.5722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9888 3.8678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2094 4.0348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2198 2.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4270 2.0830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3574 3.7695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9580 2.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7385 2.5895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 33 1 0 0 0 0 13 2 1 6 0 0 0 22 3 1 6 0 0 0 4 33 1 0 0 0 0 14 5 1 6 0 0 0 5 30 1 0 0 0 0 18 6 1 1 0 0 0 6 56 1 0 0 0 0 7 25 2 0 0 0 0 8 30 2 0 0 0 0 9 31 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 21 1 1 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 6 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 12 36 1 1 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 25 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 24 1 6 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 23 1 0 0 0 0 19 26 1 1 0 0 0 19 27 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 23 28 2 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 31 1 0 0 0 0 28 57 1 0 0 0 0 29 31 1 0 0 0 0 29 58 1 0 0 0 0 30 32 1 0 0 0 0 32 34 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 M END $$$$ DR0738 Fluvastatin sodium -OEChem-05042004012D 56 57 0 1 0 0 0 0 0999 V2000 12.2619 -4.0355 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 5.9209 4.0355 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.5714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -1.4374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2619 -4.0355 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.2619 -2.3034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.3761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -2.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 -3.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -2.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -1.4374 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2619 -2.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -1.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -2.3034 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 -1.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 1.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 1.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -3.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 2.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 2.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 3.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -3.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 -2.9159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5719 -0.0344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8596 -2.6568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9070 -3.5324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7826 -3.4850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8396 -3.1395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5741 -2.6607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0953 -1.9262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4519 -0.9004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6793 -2.5155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3695 -2.9140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 -1.9743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8819 -2.3034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.2386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7144 1.8003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3815 0.9286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1793 -3.3815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8695 -3.7800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2177 3.3402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8848 2.4685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8819 -0.5714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3819 -1.4374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 30 1 0 0 0 0 19 3 1 1 0 0 0 3 55 1 0 0 0 0 22 4 1 1 0 0 0 4 56 1 0 0 0 0 5 31 1 0 0 0 0 6 31 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 32 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 17 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 18 2 0 0 0 0 13 21 2 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 25 2 0 0 0 0 16 26 1 0 0 0 0 17 23 1 0 0 0 0 17 40 1 0 0 0 0 18 24 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 27 1 0 0 0 0 22 46 1 0 0 0 0 23 24 2 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 28 1 0 0 0 0 25 49 1 0 0 0 0 26 29 2 0 0 0 0 26 50 1 0 0 0 0 27 31 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 30 2 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 M CHG 2 1 1 5 -1 M END $$$$ DR0740 Fluvoxamine maleate -OEChem-05042004312D 55 54 0 0 0 0 0 0 0999 V2000 10.1360 9.1200 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 10.1200 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1360 9.1200 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 1.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 3.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 6.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 4.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 4.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 4.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 9.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3915 3.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7900 3.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6127 4.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2141 5.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4787 3.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0802 3.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2575 2.2277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6560 1.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5390 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 7.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5390 7.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1141 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3541 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1920 3.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7934 3.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6160 1.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0146 2.2277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 16 1 0 0 0 0 4 24 1 0 0 0 0 5 10 1 0 0 0 0 5 25 1 0 0 0 0 6 29 1 0 0 0 0 6 54 1 0 0 0 0 7 30 1 0 0 0 0 7 55 1 0 0 0 0 8 29 2 0 0 0 0 9 30 2 0 0 0 0 10 15 2 0 0 0 0 11 26 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 18 39 1 0 0 0 0 19 22 2 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 52 1 0 0 0 0 28 30 1 0 0 0 0 28 53 1 0 0 0 0 M END $$$$ DR0742 Folic acid -OEChem-05042003552D 51 53 0 1 0 0 0 0 0999 V2000 15.5875 -0.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1196 -1.2637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7273 1.2262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5759 -3.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8439 -3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9914 0.2329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 1.7496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 1.2424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 3.3117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.7771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.2771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 3.2771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8555 -0.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.8516 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7157 -1.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1234 -0.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2593 0.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7234 0.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5312 1.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7991 1.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3914 -0.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2632 1.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5273 0.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3991 1.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7118 -2.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 1.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 2.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8579 0.3496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2414 -1.1604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6373 -1.8522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3259 -1.8838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9300 -1.1920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9938 0.8529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3988 0.7795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1958 0.7764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3890 -0.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8013 1.5475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6694 2.3696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9892 -0.0617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4015 2.3629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4708 3.1100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1256 0.0308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5735 -3.8971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 3.8971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.9671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 47 1 0 0 0 0 2 17 2 0 0 0 0 3 19 2 0 0 0 0 4 26 1 0 0 0 0 4 49 1 0 0 0 0 5 26 2 0 0 0 0 6 31 2 0 0 0 0 14 7 1 6 0 0 0 7 17 1 0 0 0 0 7 38 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 43 1 0 0 0 0 9 27 1 0 0 0 0 9 28 2 0 0 0 0 10 29 1 0 0 0 0 10 30 2 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 48 1 0 0 0 0 12 30 1 0 0 0 0 12 32 2 0 0 0 0 13 32 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 26 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 27 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 25 2 0 0 0 0 23 42 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 29 46 1 0 0 0 0 M END $$$$ DR0743 Fomepizole -OEChem-05042004062D 12 12 0 0 0 0 0 0 0999 V2000 3.0878 -0.8639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -0.2761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 0.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 -0.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 0.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6891 -0.4677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 1.8484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 1.9855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 1.1195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9522 1.1765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -1.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 12 1 0 0 0 0 2 6 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 M END $$$$ DR0744 Formoterol -OEChem-05042004062D 49 50 0 1 0 0 0 0 0999 V2000 6.8671 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7331 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0010 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3437 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9451 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6910 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3110 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 4.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2891 -6.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 -6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9091 -5.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 40 1 0 0 0 0 2 23 1 0 0 0 0 2 25 1 0 0 0 0 3 22 1 0 0 0 0 3 45 1 0 0 0 0 4 24 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 31 1 0 0 0 0 6 18 1 0 0 0 0 6 24 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 8 12 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 36 1 0 0 0 0 15 20 1 0 0 0 0 15 37 1 0 0 0 0 16 21 2 0 0 0 0 16 38 1 0 0 0 0 17 19 2 0 0 0 0 17 39 1 0 0 0 0 18 22 2 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 20 23 2 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 M END $$$$ DR0745 Fosamprenavir -OEChem-05042003552D 75 77 0 1 0 0 0 0 0999 V2000 4.5981 -1.4462 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.4198 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6448 4.8902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.4462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -1.4462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 3.2858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 1.9198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.9198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4462 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.3301 2.5538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.4462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0538 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 1.5538 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 0.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5538 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -2.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1667 5.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9757 4.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1448 5.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.8638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.5288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.1614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.5287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.5287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.9461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.6364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.0907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5422 4.8915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.4462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.4462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1019 6.1649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5467 5.5483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6657 3.6101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4773 3.7826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7112 6.0084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9533 6.3459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.1362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.1362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.6362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.6362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.7562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.7562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.2562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.2562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 3.2858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 2.2298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -5.7562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.7562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 12 1 0 0 0 0 1 23 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 11 2 0 0 0 0 15 3 1 1 0 0 0 22 4 1 1 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 8 72 1 0 0 0 0 9 73 1 0 0 0 0 10 27 2 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 16 13 1 1 0 0 0 13 27 1 0 0 0 0 13 49 1 0 0 0 0 14 39 1 0 0 0 0 14 74 1 0 0 0 0 14 75 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 48 1 0 0 0 0 21 30 2 0 0 0 0 21 31 1 0 0 0 0 22 26 1 0 0 0 0 22 28 1 0 0 0 0 22 50 1 0 0 0 0 23 32 2 0 0 0 0 23 33 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 29 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 34 1 0 0 0 0 30 63 1 0 0 0 0 31 35 2 0 0 0 0 31 64 1 0 0 0 0 32 36 1 0 0 0 0 32 65 1 0 0 0 0 33 37 2 0 0 0 0 33 66 1 0 0 0 0 34 38 2 0 0 0 0 34 67 1 0 0 0 0 35 38 1 0 0 0 0 35 68 1 0 0 0 0 36 39 2 0 0 0 0 36 69 1 0 0 0 0 37 39 1 0 0 0 0 37 70 1 0 0 0 0 38 71 1 0 0 0 0 M END $$$$ DR0749 Fosfomycin -OEChem-05042004122D 15 15 0 1 0 0 0 0 0999 V2000 4.3660 -0.0280 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.5280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -0.0280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -1.0280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 0.9720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.0280 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5000 0.4720 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 1.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5265 0.5709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9011 0.3115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.6480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6760 -0.5649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -1.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 6 1 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 1 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 M END $$$$ DR0751 Fosphenytoin sodium -OEChem-05042004202D 40 40 0 0 0 0 0 0 0999 V2000 7.6632 2.5772 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.9900 3.6906 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 8.7765 1.2504 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 4.2451 0.8642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5529 -0.3398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3212 1.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0052 3.5169 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.6029 2.2352 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.7235 2.9192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9379 -1.0929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9943 0.5242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9982 -0.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0331 0.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6562 -1.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9988 -0.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5535 -0.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3364 1.4639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7901 -2.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5293 0.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5222 -2.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4689 -1.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7901 -3.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5299 0.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5222 -3.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4695 -1.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6562 -3.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1088 -1.6889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3364 2.0839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7258 1.5715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2532 -1.8806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8579 0.6928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0591 -1.8806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7599 -2.1114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2532 -3.5006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2388 0.7493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0591 -3.5006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -2.0548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6562 -4.3106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3804 -0.6245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 4 13 2 0 0 0 0 5 16 2 0 0 0 0 6 17 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 15 19 2 0 0 0 0 15 21 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 22 1 0 0 0 0 18 31 1 0 0 0 0 19 23 1 0 0 0 0 19 32 1 0 0 0 0 20 24 2 0 0 0 0 20 33 1 0 0 0 0 21 25 2 0 0 0 0 21 34 1 0 0 0 0 22 26 2 0 0 0 0 22 35 1 0 0 0 0 23 27 2 0 0 0 0 23 36 1 0 0 0 0 24 26 1 0 0 0 0 24 37 1 0 0 0 0 25 27 1 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 27 40 1 0 0 0 0 M CHG 4 2 1 3 1 7 -1 8 -1 M END $$$$ DR0753 Fospropofol -OEChem-05042004052D 40 40 0 0 0 0 0 0 0999 V2000 6.3301 1.9400 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 2.8060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.0740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -2.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -1.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.5477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2101 2.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 2 11 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 4 39 1 0 0 0 0 5 40 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 21 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 12 18 2 0 0 0 0 12 22 1 0 0 0 0 13 18 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 M END $$$$ DR0754 Fostamatinib -OEChem-05042003532D 66 69 0 0 0 0 0 0 0999 V2000 14.1961 -2.3212 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.7922 2.1546 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 13.3301 2.1788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0621 0.1788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1961 -1.3212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1961 -3.3212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1961 -2.3212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1961 -2.3212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 0.1279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5923 3.1346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 2.1279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3301 0.1788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5701 0.1441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8000 0.1546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0679 0.1479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3359 0.1413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1961 1.6446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1961 1.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1961 0.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4641 0.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1961 1.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6961 2.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4641 1.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3301 -0.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5701 2.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6640 0.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6640 1.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9320 0.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2000 0.6446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4679 0.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6038 0.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 0.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 2.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0602 2.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8757 -0.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7243 3.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1961 1.0588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8161 1.6788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1961 2.2988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2330 2.2348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0061 3.0817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1592 2.8548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7195 -0.7136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1180 -1.4038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5773 2.8334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1283 2.0116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8023 -0.4654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3383 -0.4787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9998 1.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6062 -0.4854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7330 -3.6312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5061 -2.8582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0578 2.7679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2557 -0.8745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8780 -1.4921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4956 -0.8697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0323 4.1694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1862 3.9392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4164 3.0931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 2.1603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 1.3125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3121 1.0888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 2 29 1 0 0 0 0 3 18 1 0 0 0 0 3 23 1 0 0 0 0 4 19 2 0 0 0 0 5 24 1 0 0 0 0 6 55 1 0 0 0 0 7 56 1 0 0 0 0 9 34 1 0 0 0 0 9 38 1 0 0 0 0 10 35 1 0 0 0 0 10 39 1 0 0 0 0 11 36 1 0 0 0 0 11 40 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 12 24 1 0 0 0 0 13 20 1 0 0 0 0 13 26 2 0 0 0 0 14 26 1 0 0 0 0 14 28 1 0 0 0 0 14 51 1 0 0 0 0 15 28 2 0 0 0 0 15 30 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 52 1 0 0 0 0 17 30 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 2 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 25 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 27 2 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 29 37 2 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 35 1 0 0 0 0 32 53 1 0 0 0 0 33 34 2 0 0 0 0 33 54 1 0 0 0 0 34 36 1 0 0 0 0 35 36 2 0 0 0 0 37 57 1 0 0 0 0 38 58 1 0 0 0 0 38 59 1 0 0 0 0 38 60 1 0 0 0 0 39 61 1 0 0 0 0 39 62 1 0 0 0 0 39 63 1 0 0 0 0 40 64 1 0 0 0 0 40 65 1 0 0 0 0 40 66 1 0 0 0 0 M END $$$$ DR0755 Frovatriptan -OEChem-05042004292D 35 37 0 1 0 0 0 0 0999 V2000 8.4097 -2.2152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8507 1.5952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9789 -1.2654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7014 -1.0612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6452 -0.5196 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6657 -0.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3233 0.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3507 0.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0263 1.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0417 1.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3507 0.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6597 1.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0356 -0.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6751 1.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0562 -0.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3780 0.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7224 -1.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0385 -0.3919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4394 -1.3056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1957 -1.0501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9441 0.9615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7752 0.1813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2659 1.8115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5039 1.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8507 2.2152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1728 -1.8543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8372 -1.3158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8599 1.8315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1266 -0.4543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3931 -0.9347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8734 -1.6682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9840 0.6022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1144 -1.5236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8952 -0.4723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 2 26 1 0 0 0 0 5 3 1 6 0 0 0 3 16 1 0 0 0 0 3 27 1 0 0 0 0 4 18 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 28 1 0 0 0 0 14 17 2 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 M END $$$$ DR0756 Fulvestrant -OEChem-05042003512D 88 91 0 1 0 0 0 0 0999 V2000 11.4954 -3.1972 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 14.2620 -6.1654 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.2621 -6.1885 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 13.2852 -8.1768 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 14.2735 -7.1653 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.2737 -7.1885 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.1857 8.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 3.7414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6352 -3.7072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 5.7937 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9288 6.7937 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 5.2937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 5.7937 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 7.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 7.0985 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 5.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 4.2522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 6.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 6.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 7.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2868 5.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 3.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9506 3.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 4.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9622 2.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 5.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 3.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8339 2.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 5.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 4.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8455 1.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7172 0.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7288 -0.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6005 -0.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6121 -1.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4839 -2.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3672 -3.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3787 -4.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2505 -5.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2620 -6.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2736 -7.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 4.9485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 4.8744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 6.2187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 7.7687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 7.7687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4875 7.1947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 4.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 5.1798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0848 3.6322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 7.3763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 6.6861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 5.8790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 6.7085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 7.7937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 8.4137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 7.7937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 3.2485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 3.2516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5624 3.6617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1559 4.3473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7924 8.1768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3504 2.8629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7569 2.1773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3719 6.4709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3457 3.0756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4457 2.1718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0392 2.8574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8787 5.6392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2337 1.3731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6402 0.6874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3290 0.6819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9225 1.3675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1170 -0.1168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5235 -0.8025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2123 -0.8080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8058 -0.1224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0003 -1.6067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4068 -2.2923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0956 -2.2979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6892 -1.6122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9790 -3.7878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5725 -3.1021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7669 -4.5865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1734 -5.2721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8623 -5.2776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4558 -4.5920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 40 1 0 0 0 0 3 40 1 0 0 0 0 4 41 1 0 0 0 0 5 41 1 0 0 0 0 6 41 1 0 0 0 0 15 7 1 1 0 0 0 7 62 1 0 0 0 0 8 30 1 0 0 0 0 8 74 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 42 1 6 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 1 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 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0 0 0 0 38 39 1 0 0 0 0 38 85 1 0 0 0 0 38 86 1 0 0 0 0 39 40 1 0 0 0 0 39 87 1 0 0 0 0 39 88 1 0 0 0 0 40 41 1 0 0 0 0 M END $$$$ DR0757 Furosemide -OEChem-05042004072D 32 33 0 0 0 0 0 0 0999 V2000 2.0000 1.8644 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.8644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -3.2234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 2.8644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 2.8644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.8644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 -3.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -4.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -4.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.6744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.7432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4674 -3.0318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.1744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.1744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0016 -4.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7304 -4.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 17 1 0 0 0 0 3 21 1 0 0 0 0 6 18 1 0 0 0 0 6 32 1 0 0 0 0 7 18 2 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 25 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 22 1 0 0 0 0 14 17 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 26 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 20 21 2 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 M END $$$$ DR0758 CEM-102 -OEChem-05042004042D 85 88 0 1 0 0 0 0 0999 V2000 5.3307 -0.1455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4586 -1.1455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -3.6978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4749 1.7665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8321 0.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4586 -2.8776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 -2.1455 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 -1.6455 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9288 -1.6455 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2868 -2.1524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2787 -3.1940 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 -0.6455 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0789 -3.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 -0.6455 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1808 -3.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 -0.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 -1.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -1.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -3.7437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7056 -2.9116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 -0.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 -1.1455 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2709 -2.5852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 -1.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -2.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -3.2012 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3472 -4.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1857 0.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5179 1.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1642 0.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9586 -2.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8285 2.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9586 -2.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1607 3.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4713 3.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8035 4.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4498 4.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 -1.2205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 -4.0440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 0.1997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -3.7674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -3.0715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 -0.0255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 -4.1908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -4.1877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 0.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 0.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -2.5172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -2.2595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 -1.1216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 -1.1062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8070 -4.0547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2306 -3.3101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1041 -3.3865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1805 -2.5130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7404 -1.6978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6884 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11.0815 1.8943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5540 2.9210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2650 5.1577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3894 5.2052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3420 4.3296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5777 3.5989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0565 4.3334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3220 4.8123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14 1 1 6 0 0 0 1 69 1 0 0 0 0 22 2 1 1 0 0 0 2 31 1 0 0 0 0 26 3 1 6 0 0 0 3 70 1 0 0 0 0 4 30 1 0 0 0 0 4 78 1 0 0 0 0 5 30 2 0 0 0 0 6 31 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 20 1 6 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 38 1 1 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 9 23 1 1 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 24 1 1 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 11 39 1 6 0 0 0 12 16 1 0 0 0 0 12 21 1 0 0 0 0 12 40 1 6 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 22 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 25 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 6 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 28 2 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 26 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 32 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 34 35 2 0 0 0 0 34 79 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 36 80 1 0 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 37 85 1 0 0 0 0 M END $$$$ DR0759 CERC-801 -OEChem-05042004222D 24 24 0 1 0 0 0 0 0999 V2000 4.2690 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5369 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 7 2 1 1 0 0 0 2 20 1 0 0 0 0 8 3 1 1 0 0 0 3 21 1 0 0 0 0 10 4 1 6 0 0 0 4 22 1 0 0 0 0 5 11 1 0 0 0 0 5 23 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 1 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 M END $$$$ DR0761 Galantamine hydrobromide -OEChem-05042003542D 44 46 0 1 0 0 0 0 0999 V2000 2.9454 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.4254 6.7434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1904 8.6122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.7414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7625 3.8385 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.7862 5.8657 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2710 6.7879 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0034 5.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7625 5.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7309 7.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8117 5.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1362 5.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1969 4.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0034 4.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7311 7.7239 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7862 3.6157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2716 6.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1362 3.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 4.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3258 3.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 5.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8101 7.5020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3669 5.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7625 6.2628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 8.2923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1390 7.8621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1658 5.4825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6817 4.3541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6817 5.1272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3965 8.2459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3015 3.2291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0552 3.0571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8909 6.9097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1362 3.1193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 3.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8135 2.6630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6751 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8381 3.3615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8097 8.6410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 5.7783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 4.7044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9454 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 44 1 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 15 3 1 1 0 0 0 3 40 1 0 0 0 0 4 18 1 0 0 0 0 4 22 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 6 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 7 23 1 6 0 0 0 8 12 1 0 0 0 0 8 14 2 0 0 0 0 9 13 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 15 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 17 2 0 0 0 0 11 28 1 0 0 0 0 12 18 2 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 M END $$$$ DR0762 D-600 -OEChem-05042003542D 75 76 0 1 0 0 0 0 0999 V2000 6.3301 -2.4820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.4820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0981 1.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0981 3.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 2.2500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.5981 0.5179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5179 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 1.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 0.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0981 3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0981 3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5981 3.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5981 3.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0981 3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0981 1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5981 3.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4904 -0.0926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1807 0.3059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2057 1.9946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5155 1.5960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9904 0.7734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6807 1.1719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.4810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 2.5549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 2.5549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 1.4810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4904 1.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1807 2.0380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6350 3.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7881 3.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5611 2.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2057 3.7266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5155 3.3281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2881 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2881 4.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -2.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.6720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -1.4451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.4451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9081 4.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 -3.4451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 -4.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0981 0.7640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7181 1.3840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0981 2.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1350 3.6720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9081 4.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0611 4.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 28 1 0 0 0 0 2 21 1 0 0 0 0 2 29 1 0 0 0 0 3 23 1 0 0 0 0 3 31 1 0 0 0 0 4 30 1 0 0 0 0 4 34 1 0 0 0 0 5 33 1 0 0 0 0 5 35 1 0 0 0 0 6 13 1 0 0 0 0 6 19 1 0 0 0 0 6 22 1 0 0 0 0 7 16 3 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 17 21 1 0 0 0 0 17 49 1 0 0 0 0 18 20 2 0 0 0 0 18 50 1 0 0 0 0 19 24 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 23 1 0 0 0 0 21 23 2 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 30 1 0 0 0 0 26 58 1 0 0 0 0 27 32 2 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 33 2 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 32 33 1 0 0 0 0 32 66 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 M END $$$$ DR0763 GV-150526 -OEChem-05042004242D 37 39 0 0 0 0 0 0 0999 V2000 3.7320 -0.2879 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2879 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -3.1539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -1.4218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4763 1.3684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -3.0926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1226 0.8304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -2.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 -0.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -2.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 -0.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 0.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4333 1.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4118 1.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7654 2.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7225 2.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0761 3.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0546 3.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 -3.6819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.9079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4409 -0.0711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2475 -0.7879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5367 0.3689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8259 1.5256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1588 2.3973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2479 -3.1539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3291 3.0655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6620 3.9372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2472 4.2712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 34 1 0 0 0 0 4 17 2 0 0 0 0 5 19 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 31 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 17 1 0 0 0 0 12 15 2 0 0 0 0 13 16 2 0 0 0 0 13 27 1 0 0 0 0 14 18 2 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 32 1 0 0 0 0 22 24 2 0 0 0 0 22 33 1 0 0 0 0 23 25 2 0 0 0 0 23 35 1 0 0 0 0 24 25 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 M END $$$$ DR0764 Gefitinib -OEChem-05042003542D 55 58 0 0 0 0 0 0 0999 V2000 12.3739 -3.5272 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 14.1174 -2.5473 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6766 -0.5074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 2.5619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 1.0064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 0.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5368 -1.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 2.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5252 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4085 -0.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3854 -2.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2687 -1.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2572 -2.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.5022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 1.5022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.0554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.3651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.5022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.5022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.0523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.0523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 1.1098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.4195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.5022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.5022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.0928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.1472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1361 -0.8112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 2.3601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9847 -2.3211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4157 0.0925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 3.5272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.1472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 3.5272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8092 -0.7336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 31 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 20 1 0 0 0 0 5 26 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 48 1 0 0 0 0 8 21 1 0 0 0 0 8 25 2 0 0 0 0 9 23 2 0 0 0 0 9 25 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 16 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 18 23 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 22 47 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 49 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 29 1 0 0 0 0 27 50 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 M END $$$$ DR0765 Gemcitabine -OEChem-05042004222D 29 30 0 1 0 0 0 0 0999 V2000 6.2068 -1.5947 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8435 -0.4766 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6377 -1.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5345 -3.0457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 -2.9412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1788 0.3021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4467 0.3021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3128 1.8021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4467 3.3021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9467 -2.2367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2558 -1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 -2.2367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4467 -0.6979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3590 -3.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5807 0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3128 0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5807 1.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4467 2.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6653 -2.7891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3344 -2.1397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8943 -0.4164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1880 -3.6417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9162 -3.3175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2823 -3.6121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0438 0.4921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0438 2.1121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9098 3.6121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9837 3.6121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 10 4 1 6 0 0 0 4 24 1 0 0 0 0 5 14 1 0 0 0 0 5 26 1 0 0 0 0 6 16 2 0 0 0 0 13 7 1 1 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 16 1 0 0 0 0 8 18 2 0 0 0 0 9 18 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 1 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 M END $$$$ DR0766 Gemfibrozil -OEChem-05042004072D 40 40 0 0 0 0 0 0 0999 V2000 3.7320 -1.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.3574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.0226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.3323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8441 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 1.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -4.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.5231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 10 1 0 0 0 0 2 31 1 0 0 0 0 3 10 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 9 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 M END $$$$ DR0768 BIO-300 -OEChem-05042004162D 30 32 0 0 0 0 0 0 0999 V2000 5.5301 -1.4279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7817 1.6067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 1.5721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 2.0721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 0.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 0.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 0.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 0.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 0.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -1.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 1.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 0.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 2.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 0.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 1.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 -1.2379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7252 1.8821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.5479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 2.6921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5312 0.2621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2484 1.9229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0024 -2.0721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3972 1.7621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 28 1 0 0 0 0 3 9 2 0 0 0 0 4 15 1 0 0 0 0 4 29 1 0 0 0 0 5 20 1 0 0 0 0 5 30 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 16 18 1 0 0 0 0 16 24 1 0 0 0 0 17 19 2 0 0 0 0 17 25 1 0 0 0 0 18 20 2 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 M END $$$$ DR0769 Org-33062 -OEChem-05042004202D 55 57 0 0 0 0 0 0 0999 V2000 2.8660 3.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 5.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 5.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 5.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 4.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 4.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 5.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.4844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.1747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.6746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -0.8504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.8504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 5.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4081 6.4700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 6.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 6.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 6.4700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 5.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.3253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -3.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.3253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 18 2 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 12 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 23 2 0 0 0 0 6 24 1 0 0 0 0 7 23 1 0 0 0 0 7 25 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 17 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 18 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 21 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 22 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 24 26 2 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 M END $$$$ DR0770 Gestodene -OEChem-05042004052D 49 52 0 1 0 0 0 0 0999 V2000 8.0319 1.8849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.6286 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -0.8714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -0.3714 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6610 -0.3714 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 1.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -0.8783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 0.9333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5431 -1.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -0.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -1.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 0.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 2.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 1.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9594 2.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -1.2908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.2167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 0.0536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.6035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.6035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 1.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 0.5209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7674 -0.0284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -2.4934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -1.7974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0037 1.5209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6051 2.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5319 -1.2655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -2.9167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -2.9136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5429 0.1286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 0.1524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 0.1678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8371 2.6655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9901 2.4386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2171 1.5916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -0.2569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -0.9435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.0896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4476 2.3449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4616 2.4696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 1 0 0 0 1 48 1 0 0 0 0 2 22 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 1 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 24 1 1 0 0 0 5 13 1 0 0 0 0 5 25 1 6 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 26 1 6 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 9 31 1 1 0 0 0 10 16 1 0 0 0 0 10 21 1 0 0 0 0 11 15 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 18 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 2 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 20 2 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 21 23 3 0 0 0 0 23 49 1 0 0 0 0 M END $$$$ DR0771 Gestrinone -OEChem-05042004032D 47 50 0 1 0 0 0 0 0999 V2000 8.0319 1.8849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.6286 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3931 -0.3714 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -0.8714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 0.9333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 -0.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 0.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 -0.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 1.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -1.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -0.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -1.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 1.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 2.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9594 2.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.2167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -1.2908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.2431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -0.9854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.2862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.5433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0037 1.5209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6051 2.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 1.7486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -2.4934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -1.7974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1241 0.9386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -2.9167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -2.9136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8371 2.6655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9901 2.4386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2171 1.5916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4476 2.3449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 0.1524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 0.1678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.0896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -0.2569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -0.9435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4616 2.4696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 1 0 0 0 1 41 1 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 1 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 24 1 6 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 25 1 1 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 18 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 13 2 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 20 2 0 0 0 0 17 23 3 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 23 47 1 0 0 0 0 M END $$$$ DR0772 Gilteritinib -OEChem-05042004142D 84 88 0 0 0 0 0 0 0999 V2000 4.5981 0.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 6.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -2.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -0.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -4.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 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2.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.3081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.3819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 4.7624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 5.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 6.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 6.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 6.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 6.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 35 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 39 2 0 0 0 0 4 12 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 21 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 22 1 0 0 0 0 7 28 1 0 0 0 0 7 33 1 0 0 0 0 7 73 1 0 0 0 0 8 27 1 0 0 0 0 8 34 1 0 0 0 0 8 74 1 0 0 0 0 9 33 1 0 0 0 0 9 34 2 0 0 0 0 10 36 1 0 0 0 0 10 37 2 0 0 0 0 11 39 1 0 0 0 0 11 83 1 0 0 0 0 11 84 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 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1 0 0 0 0 0999 V2000 9.7619 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 1.7320 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.2619 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.6708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.0613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -1.7320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7619 -1.7320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7619 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7619 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2619 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2619 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2619 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2619 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7619 -1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7619 -1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8369 0.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4519 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 -0.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 -0.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7368 0.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7368 1.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3445 1.9441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6542 2.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9519 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7988 2.9081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9519 3.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7249 2.2881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 2.2601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4519 -2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9519 -0.3291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9519 -3.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5719 -0.3291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5719 -3.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 9 3 1 1 0 0 0 3 17 1 0 0 0 0 3 37 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 4 41 1 0 0 0 0 5 13 2 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 22 1 0 0 0 0 6 44 1 0 0 0 0 7 28 3 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 29 1 1 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 20 21 2 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 27 2 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 M END $$$$ DR0775 Glibenclamide -OEChem-05042004072D 61 63 0 0 0 0 0 0 0999 V2000 6.3301 -6.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 4.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 4.2750 0.0000 H 0 0 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0 0 0 0 0 0 0 0 0 0 4.5981 -7.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 9 1 0 0 0 0 2 18 1 0 0 0 0 3 17 2 0 0 0 0 6 26 2 0 0 0 0 7 28 1 0 0 0 0 7 33 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 8 45 1 0 0 0 0 9 17 1 0 0 0 0 9 46 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 55 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 22 24 2 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 2 0 0 0 0 29 56 1 0 0 0 0 30 32 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 M END $$$$ DR0776 Gliclazide -OEChem-05042004072D 43 45 0 1 0 0 0 0 0999 V2000 8.0687 0.4615 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0687 0.4615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9347 0.9615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2026 -0.0385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0687 2.1936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0687 2.1936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5687 1.3275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 2.6936 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5298 1.6936 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5836 2.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 1.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4809 3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4809 1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5687 1.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5687 -0.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 -1.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5687 -0.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5687 -2.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5687 -2.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0687 -1.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0687 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5290 3.3136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5290 1.0736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8346 3.5652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0462 3.3075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0462 1.0796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8346 0.8219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0178 3.3126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2287 3.5690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2287 0.8182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0178 1.0745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 2.6083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 1.7788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3787 2.7305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8787 1.8645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4487 -1.2705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8787 0.1324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2587 -2.6735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6887 -1.2705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5317 -3.3126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3787 -3.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6056 -2.6926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 16 1 0 0 0 0 2 15 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 15 1 0 0 0 0 6 35 1 0 0 0 0 7 15 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 24 1 0 0 0 0 10 14 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 14 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 17 37 1 0 0 0 0 18 21 2 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 M END $$$$ DR0777 Glimepiride -OEChem-05042004072D 68 70 0 0 0 0 0 0 0999 V2000 4.8198 2.8807 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5519 3.8807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8198 2.8807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8198 2.8807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 -4.3981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2218 -2.6193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6859 5.3807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8198 3.8807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -4.1193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 -2.6193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2839 6.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5519 5.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2839 5.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4179 7.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4179 5.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5519 6.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1500 7.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6859 4.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 -4.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -5.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -5.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8198 1.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -4.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1756 -6.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8198 -1.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8198 -0.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -3.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 -1.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 1.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6859 1.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 0.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6859 0.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7688 -7.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2839 7.5007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5519 5.2607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4960 5.2981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8945 5.9884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8164 7.8556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0194 7.8556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0194 4.9058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8164 4.9058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3398 7.4633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9413 6.7730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4600 6.8438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6869 7.6907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8400 7.9176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1489 5.6907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2829 4.1907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9688 -4.1701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7124 -4.9593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6896 -6.8139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6063 -6.0212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0319 -1.7019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4304 -1.0116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7418 -1.0367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3432 -1.7270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -6.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 -6.9688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -6.8316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4169 1.6907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2228 1.6907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4908 -2.9293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4169 0.0707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2228 0.0707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2024 -7.1285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 -7.9471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3352 -7.6329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 22 1 0 0 0 0 2 18 2 0 0 0 0 5 23 2 0 0 0 0 6 27 2 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 7 48 1 0 0 0 0 8 18 1 0 0 0 0 8 49 1 0 0 0 0 9 19 1 0 0 0 0 9 23 1 0 0 0 0 9 27 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 63 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 21 2 0 0 0 0 20 31 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 29 2 0 0 0 0 22 30 1 0 0 0 0 24 34 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 32 2 0 0 0 0 26 33 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 32 1 0 0 0 0 29 61 1 0 0 0 0 30 33 2 0 0 0 0 30 62 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 M END $$$$ DR0778 Glipizide -OEChem-05042004072D 58 60 0 0 0 0 0 0 0999 V2000 4.5981 2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 4.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 4.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 7.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 6.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 5.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 5.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 7.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 7.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 6.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 7.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -7.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -7.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 18 1 0 0 0 0 2 17 2 0 0 0 0 5 26 2 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 6 43 1 0 0 0 0 7 17 1 0 0 0 0 7 44 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 53 1 0 0 0 0 9 27 2 0 0 0 0 9 30 1 0 0 0 0 10 28 2 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 23 1 0 0 0 0 20 47 1 0 0 0 0 21 24 2 0 0 0 0 21 48 1 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 M END $$$$ DR0779 Gliquidone -OEChem-05042004302D 70 73 0 0 0 0 0 0 0999 V2000 11.5942 -0.4330 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 4.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 -2.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 2.5428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0942 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0942 0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3263 -2.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 3.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4602 -0.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3263 -3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4602 -3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1923 -3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4602 -4.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1923 -4.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3263 -5.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 4.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 4.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 4.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 3.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8981 5.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8981 5.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4602 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 4.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 2.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8632 -3.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2482 -3.3504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8497 -4.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8029 -4.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4044 -3.3504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8497 -4.8254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2482 -5.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4044 -5.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8029 -4.8254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9277 -5.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7248 -5.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8632 -2.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4350 5.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2081 5.9700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3611 5.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4350 5.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5881 5.9700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3611 5.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7407 2.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3422 3.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 5.2216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5195 1.6746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9181 0.9844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 1.9124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9972 -0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1963 4.3999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 2.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4592 -0.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2651 1.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -1.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 3.5776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 3.3474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 2.5014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 10 1 0 0 0 0 1 32 1 0 0 0 0 2 19 2 0 0 0 0 3 24 2 0 0 0 0 4 25 2 0 0 0 0 5 31 1 0 0 0 0 5 37 1 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 8 49 1 0 0 0 0 9 19 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 62 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 18 26 1 0 0 0 0 20 24 1 0 0 0 0 20 28 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 27 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 26 30 2 0 0 0 0 26 58 1 0 0 0 0 27 29 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 31 2 0 0 0 0 28 61 1 0 0 0 0 29 33 2 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 30 63 1 0 0 0 0 32 35 2 0 0 0 0 32 36 1 0 0 0 0 33 35 1 0 0 0 0 33 64 1 0 0 0 0 34 36 2 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 M END $$$$ DR0780 BRN-0592109 -OEChem-05042004062D 58 60 0 0 0 0 0 0 0999 V2000 8.7788 0.9627 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 2.9627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2788 0.0966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2788 1.8287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -4.0373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.3737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5109 3.9627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5109 2.9627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6448 1.4627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -2.5373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -3.6306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0109 6.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0109 6.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3874 5.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6344 5.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6099 4.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4118 4.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6448 2.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 0.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -0.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -1.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 0.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -0.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -2.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 0.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -1.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -3.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -4.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4782 -5.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -5.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0933 -6.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1488 6.7578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4523 6.4223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5695 6.4223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8729 6.7578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0008 5.8562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8288 5.1025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1930 5.1025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0209 5.8562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9899 4.3966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4720 3.7921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5498 3.7921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0318 4.3966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0478 2.6527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1818 1.1527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1027 -0.4547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7042 -1.1450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 1.5827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4497 -0.8473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5268 -2.6199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9253 -1.9297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6438 0.7727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -1.6573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9118 -2.2273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9389 -5.4467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5269 -5.9011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8411 -6.7197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6597 -6.4055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 9 1 0 0 0 0 1 19 1 0 0 0 0 2 18 2 0 0 0 0 5 27 2 0 0 0 0 6 11 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 44 1 0 0 0 0 9 18 1 0 0 0 0 9 45 1 0 0 0 0 10 24 1 0 0 0 0 10 27 1 0 0 0 0 10 54 1 0 0 0 0 11 28 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 25 1 0 0 0 0 22 48 1 0 0 0 0 23 26 2 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 M END $$$$ DR0781 Glucosamine -OEChem-05042004112D 25 25 0 1 0 0 0 0 0999 V2000 4.2690 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5369 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 7 2 1 1 0 0 0 2 22 1 0 0 0 0 8 3 1 6 0 0 0 3 23 1 0 0 0 0 11 4 1 1 0 0 0 4 24 1 0 0 0 0 5 12 1 0 0 0 0 5 25 1 0 0 0 0 9 6 1 6 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 1 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 M END $$$$ DR0784 Glycerol -OEChem-05042004282D 14 13 0 0 0 0 0 0 0999 V2000 4.2690 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 0.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 12 1 0 0 0 0 2 5 1 0 0 0 0 2 13 1 0 0 0 0 3 6 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 M END $$$$ DR0786 BRN-0077922 -OEChem-05042003562D 120126 0 1 0 0 0 0 0999 V2000 6.8671 -2.3970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1720 1.7932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8747 8.1749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3882 7.2858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.3970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.3970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.3970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.8970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.8970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.3970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -5.3970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -7.3970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -8.3970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -8.3970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.8970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7681 2.3032 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8920 0.7583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9040 1.7999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7643 3.3032 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7920 0.2340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6801 1.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8046 -0.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6921 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8963 3.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8762 4.8413 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7722 5.3725 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6723 3.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9421 0.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6763 4.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.3970 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0361 2.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7522 2.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9295 -0.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0279 1.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7497 3.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0322 3.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9223 5.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7764 6.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9014 6.4431 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8046 -0.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3113 -1.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8347 6.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6324 5.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9015 6.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3881 7.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8970 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -3.8970 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -4.3970 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -2.8970 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -3.8970 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 -5.3970 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -2.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -5.8970 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 -6.8970 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 -6.8970 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 -7.3970 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -7.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6385 1.3721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5314 -0.1853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2921 1.7009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8824 2.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9079 0.1771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3017 0.8715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1502 4.3994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8791 3.2291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2836 3.9173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7398 0.8201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3300 0.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2868 4.7467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8876 5.4381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4046 -1.7060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8623 1.8705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3624 2.5907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6422 3.0908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3199 -0.7377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7137 -1.4321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3400 1.7974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4922 1.5737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.7259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6444 2.5224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3607 3.0281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8550 3.7444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4941 3.6045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3095 5.4526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7246 4.7706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3869 6.3491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9877 7.0404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8094 -1.4632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4246 -0.8384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7998 -0.2232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7767 -2.0272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6254 -2.2476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8458 -1.3989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2302 7.4739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4319 7.4677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9486 5.3492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1657 6.1987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3162 6.4158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8920 7.0476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2816 6.4181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9111 5.8077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.2770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -3.5870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5565 8.7070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -4.7070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.2770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -5.0870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.7070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -5.0170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -6.2070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -7.5170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.5870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -7.7070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.7770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 -7.0870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -8.7070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -8.7070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31 1 1 1 0 0 0 47 1 1 6 0 0 0 2 32 2 0 0 0 0 3 47 1 0 0 0 0 3 50 1 0 0 0 0 4 46 1 0 0 0 0 4105 1 0 0 0 0 5 46 2 0 0 0 0 48 6 1 6 0 0 0 52 6 1 1 0 0 0 49 7 1 1 0 0 0 7110 1 0 0 0 0 51 8 1 6 0 0 0 8111 1 0 0 0 0 9 52 1 0 0 0 0 9 56 1 0 0 0 0 10 53 1 0 0 0 0 10115 1 0 0 0 0 11 53 2 0 0 0 0 54 12 1 6 0 0 0 12117 1 0 0 0 0 55 13 1 1 0 0 0 13118 1 0 0 0 0 57 14 1 6 0 0 0 14119 1 0 0 0 0 15 58 1 0 0 0 0 15120 1 0 0 0 0 16 58 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 17 33 1 1 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 29 1 0 0 0 0 18 35 1 1 0 0 0 19 32 1 0 0 0 0 19 59 1 6 0 0 0 20 25 1 0 0 0 0 20 28 1 0 0 0 0 20 36 1 6 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 60 1 6 0 0 0 22 24 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 31 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 26 1 0 0 0 0 25 37 2 0 0 0 0 26 27 1 0 0 0 0 26 38 1 0 0 0 0 26 65 1 1 0 0 0 27 30 1 0 0 0 0 27 39 1 0 0 0 0 27 44 1 1 0 0 0 28 30 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 34 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 34 1 0 0 0 0 31 72 1 0 0 0 0 32 37 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 35 80 1 0 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0 36 83 1 0 0 0 0 37 84 1 0 0 0 0 38 40 1 0 0 0 0 38 85 1 0 0 0 0 38 86 1 0 0 0 0 39 43 1 0 0 0 0 39 87 1 0 0 0 0 39 88 1 0 0 0 0 40 43 1 0 0 0 0 40 45 1 6 0 0 0 40 46 1 0 0 0 0 41 89 1 0 0 0 0 41 90 1 0 0 0 0 41 91 1 0 0 0 0 42 92 1 0 0 0 0 42 93 1 0 0 0 0 42 94 1 0 0 0 0 43 95 1 0 0 0 0 43 96 1 0 0 0 0 44 97 1 0 0 0 0 44 98 1 0 0 0 0 44 99 1 0 0 0 0 45100 1 0 0 0 0 45101 1 0 0 0 0 45102 1 0 0 0 0 47 48 1 0 0 0 0 47103 1 0 0 0 0 48 49 1 0 0 0 0 48104 1 0 0 0 0 49 51 1 0 0 0 0 49106 1 0 0 0 0 50 51 1 0 0 0 0 50 53 1 1 0 0 0 50107 1 0 0 0 0 51108 1 0 0 0 0 52 54 1 0 0 0 0 52109 1 0 0 0 0 54 55 1 0 0 0 0 54112 1 0 0 0 0 55 57 1 0 0 0 0 55113 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 1 0 0 0 56114 1 0 0 0 0 57116 1 0 0 0 0 M END $$$$ DR0788 Granisetron hydrochloride -OEChem-05042004262D 49 51 0 1 0 0 0 0 0999 V2000 10.7924 4.6736 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 4.8441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0624 7.6652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5044 4.3060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7988 2.3446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2152 1.5398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0414 6.9828 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0909 7.2935 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7666 5.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2286 6.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8150 5.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8406 9.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2925 8.5595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8957 9.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9542 8.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5259 4.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2152 3.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 1.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 1.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5259 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 2.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 1.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8494 6.7187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2829 7.5575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8559 4.9504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3865 5.5494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7638 6.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7696 5.6499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2025 5.1606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4600 9.0014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9575 9.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8464 8.9901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8115 8.1683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 9.9186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3648 9.6773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2347 7.5648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5071 8.3982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6737 8.6706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9184 3.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.9646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.7246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9366 0.3967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7185 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1152 0.7819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7924 4.6736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 49 1 0 0 0 0 2 16 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 17 2 0 0 0 0 6 19 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 25 1 1 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 26 1 6 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 23 1 0 0 0 0 20 42 1 0 0 0 0 21 24 1 0 0 0 0 21 43 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0 10.1886 -1.1370 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6234 -2.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5523 -2.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.6264 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2315 -5.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2624 -0.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -1.1264 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6197 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6662 -6.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6690 -6.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0720 -1.2734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8988 -1.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -1.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5714 -0.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 0.3736 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9501 -0.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -0.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1630 0.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -2.6264 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0841 -2.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -3.6264 0.0000 C 0 0 0 0 0 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1.4399 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.4157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 0.9157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 2.4157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.5843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -0.6084 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.8718 -1.6151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6301 -2.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6301 -2.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 -0.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3701 -0.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -0.6151 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6038 -1.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7398 -2.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3701 1.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 0.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3817 2.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 1.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5312 -1.4238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0475 -2.2383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5224 -3.0609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7378 -3.0609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2127 -2.2383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5331 -0.3943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1287 0.3647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3317 0.3616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3322 -0.9272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3773 -1.2389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8181 -2.1902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2140 -1.4984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3430 -2.5882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1401 -2.5852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3361 -1.9272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 0.4197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 5.5792 1.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0238 2.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0654 2.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1426 -1.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0721 4.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4665 -0.9528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0680 -2.4278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4665 -3.1181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5861 -1.0985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0832 -1.8168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8014 -2.3197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9475 -2.8454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7117 2.8391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8326 -2.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6796 -1.8454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4526 -0.9985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5333 2.5622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6838 2.7793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 1.9298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6102 4.3434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7641 4.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5339 3.7275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 8 2 1 6 0 0 0 2 15 1 0 0 0 0 3 12 1 0 0 0 0 3 22 1 0 0 0 0 4 11 2 0 0 0 0 5 16 2 0 0 0 0 6 18 1 0 0 0 0 6 23 1 0 0 0 0 7 21 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 1 0 0 0 9 25 1 0 0 0 0 10 16 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 12 17 2 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 31 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 32 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 M END $$$$ DR0792 GTS-21 -OEChem-05042004242D 47 47 0 0 0 0 0 0 0999 V2000 8.3437 2.7685 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.3437 5.2685 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 1.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 7.0369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 8.5369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 5.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 5.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 5.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 6.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 6.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 7.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 3.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 3.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 8.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 2.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 2.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 7.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 8.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 3.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4685 4.5620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2656 4.5620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9451 4.9543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3437 5.6446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3437 6.4293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9451 7.1195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 5.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 3.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.9169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 8.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 2.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 2.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 6.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 8.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 4.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6910 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3110 1.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3437 2.7685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3437 5.2685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 46 1 0 0 0 0 2 47 1 0 0 0 0 3 15 1 0 0 0 0 3 24 1 0 0 0 0 4 21 1 0 0 0 0 4 25 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 18 1 0 0 0 0 6 23 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 16 33 1 0 0 0 0 17 22 2 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 M END $$$$ DR0793 Guajazulen -OEChem-05042004072D 33 34 0 0 0 0 0 0 0999 V2000 2.9881 1.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3742 0.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6155 0.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 -0.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5893 0.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3189 0.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6005 -1.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1861 -0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3269 -1.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3488 2.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9065 -0.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6244 -1.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6248 1.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8278 -2.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7644 0.8414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7242 1.4735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5661 -0.2652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5224 -1.6396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9045 1.8783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3874 1.1703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0955 0.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9270 2.1288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.9306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7705 2.5760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2403 -1.6476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5265 -0.2405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2151 1.3206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8145 2.1006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0345 1.7000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2241 -2.4934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9688 -2.9562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4316 -2.2114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 16 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 5 2 0 0 0 0 3 8 1 0 0 0 0 4 7 2 0 0 0 0 4 9 1 0 0 0 0 5 17 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 13 2 0 0 0 0 8 18 1 0 0 0 0 9 12 2 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 27 1 0 0 0 0 13 26 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 M END $$$$ DR0794 Guanabenz -OEChem-05042004202D 22 22 0 0 0 0 0 0 0999 V2000 2.0000 -1.1550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 13 2 0 0 0 0 4 14 2 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 14 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 M END $$$$ DR0796 Guanfacine hydrochloride -OEChem-05042004272D 26 25 0 0 0 0 0 0 0999 V2000 3.0000 2.6200 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.6200 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.2150 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 5.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 6.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 5.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 4.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1215 3.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 6.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9272 6.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 5.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 3.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 26 1 0 0 0 0 4 14 2 0 0 0 0 5 14 1 0 0 0 0 5 16 2 0 0 0 0 6 16 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 16 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 15 2 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 20 1 0 0 0 0 15 21 1 0 0 0 0 M END $$$$ DR0797 Guanoxan -OEChem-05042003582D 28 29 0 1 0 0 0 0 0999 V2000 4.6660 -0.3623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.6377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.1377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 0.1377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.3623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.1377 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5321 1.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.4823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1426 1.0300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7441 1.7203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9996 -0.8373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7966 -0.8373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.0170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 2.2923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.1952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 1.4706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5331 -0.1723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 0.7577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 -1.6723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5932 -1.6723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 8 1 0 0 0 0 3 15 2 0 0 0 0 4 15 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 15 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 M END $$$$ DR0798 Halcinonide -OEChem-05042004112D 63 67 0 1 0 0 0 0 0999 V2000 10.6092 -0.1850 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9499 1.6551 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.0594 -1.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4073 -2.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4739 2.2154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7828 0.6301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.8598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3399 -0.2845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4739 -0.7845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6079 -0.2845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0770 -0.9516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6079 0.7155 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6831 -1.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6718 -1.8594 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3399 0.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4739 1.2154 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7140 1.2501 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7140 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 0.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 0.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 -0.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8865 -0.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2632 -2.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7390 2.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3626 2.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 1.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7997 -0.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7624 -2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2415 -1.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 2.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7869 -1.2851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6144 -1.1345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0666 -1.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6840 -2.3764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3271 -2.6364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9505 0.6078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5520 1.2981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0108 1.5254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3203 -1.2982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1185 -1.2890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5160 -0.3215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7429 0.5255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8960 0.7524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1970 -0.1993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5988 -0.8891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3473 2.2146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9615 2.9135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8345 1.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7648 2.4830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8908 2.4134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0108 2.5255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2125 3.3615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4142 3.3708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 0.9594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4525 -1.2858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2453 -1.2032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2252 -3.2013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0719 -3.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2996 -2.5822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3699 -2.4248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8480 -1.6898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1131 -1.2116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 12 2 1 6 0 0 0 3 11 1 0 0 0 0 3 23 1 0 0 0 0 4 14 1 0 0 0 0 4 23 1 0 0 0 0 16 5 1 1 0 0 0 5 52 1 0 0 0 0 6 22 2 0 0 0 0 7 31 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 1 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 6 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 33 1 1 0 0 0 11 14 1 0 0 0 0 11 22 1 1 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 1 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 20 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 1 0 0 0 18 21 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 27 2 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 23 30 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 31 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 31 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 M END $$$$ DR0799 Halofantrine -OEChem-05042004072D 63 65 0 1 0 0 0 0 0999 V2000 9.0304 2.2122 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2723 5.2846 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2429 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3608 1.8754 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3674 3.6036 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5282 -0.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1263 -2.2846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2602 -1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2602 -0.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3942 -0.2846 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.1263 -3.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9923 -1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3942 0.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9923 -3.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8583 -2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5282 1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5282 2.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2602 1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3942 2.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2602 2.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9923 -4.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7243 -1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6342 0.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6342 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7282 2.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3782 3.7569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7282 1.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1702 2.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8583 -5.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5904 -2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2762 4.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1783 3.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 2.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6497 -1.6770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0482 -2.3672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8708 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4723 -0.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3942 -0.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5157 -3.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9142 -3.8672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3908 -1.3097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5938 -1.3097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6029 -3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2044 -3.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4598 -2.7596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2568 -2.7596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7972 0.9054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3817 -4.6770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7802 -5.3672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1229 -1.3097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3258 -1.3097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6414 0.0608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6414 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5282 -1.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8377 4.0606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1924 0.8825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5483 -5.8216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3953 -5.5946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1683 -4.7477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2804 -2.8216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1273 -2.5946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9004 -1.7477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7164 4.0718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 31 1 0 0 0 0 3 33 1 0 0 0 0 4 33 1 0 0 0 0 5 33 1 0 0 0 0 6 10 1 0 0 0 0 6 54 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 13 1 0 0 0 0 10 38 1 0 0 0 0 11 14 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 15 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 21 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 22 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 17 19 2 0 0 0 0 17 24 1 0 0 0 0 18 20 2 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 30 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 27 2 0 0 0 0 23 52 1 0 0 0 0 24 25 2 0 0 0 0 24 53 1 0 0 0 0 25 27 1 0 0 0 0 25 33 1 0 0 0 0 26 31 2 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 28 32 2 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 32 63 1 0 0 0 0 M END $$$$ DR0801 Haloperidol decanoate -OEChem-05042004172D 78 80 0 0 0 0 0 0 0999 V2000 12.0000 5.3660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.2680 -7.0981 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 2.7680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 1.9019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4019 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 -0.0981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 1.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8660 1.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1340 1.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8660 0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1340 0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 2.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1340 -1.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 3.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5000 2.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 2.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1340 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 3.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 3.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 3.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5000 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2680 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 5.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 5.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 6.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2680 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 6.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1340 -4.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4019 -4.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 7.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1340 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4019 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2680 -6.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4766 1.2943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0781 1.9845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9219 1.9845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5234 1.2943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0781 -0.1807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4766 0.5096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5234 0.5096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9219 -0.1807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2121 -1.6807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6106 -0.9904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9219 -1.0155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5234 -1.7057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3800 3.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8100 2.2310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3460 -3.1807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7446 -2.4904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5826 3.8460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8923 4.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4174 3.4219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1077 3.0234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1900 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6200 3.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 4.7120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 5.1106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 4.2880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 3.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5826 5.5781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8923 5.9766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4174 5.1540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1077 4.7554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 6.4441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 6.8426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 6.0200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 5.6215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6709 -4.2881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8650 -4.2881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 7.4081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 7.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 6.7881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6709 -5.9081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8650 -5.9081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 37 1 0 0 0 0 3 7 1 0 0 0 0 3 17 1 0 0 0 0 4 17 2 0 0 0 0 5 26 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 11 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 18 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 21 1 0 0 0 0 15 50 1 0 0 0 0 16 22 2 0 0 0 0 16 51 1 0 0 0 0 17 19 1 0 0 0 0 18 26 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 23 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 24 2 0 0 0 0 21 58 1 0 0 0 0 22 24 1 0 0 0 0 22 59 1 0 0 0 0 23 25 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 25 27 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 31 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 35 1 0 0 0 0 32 72 1 0 0 0 0 33 36 2 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 35 37 2 0 0 0 0 35 77 1 0 0 0 0 36 37 1 0 0 0 0 36 78 1 0 0 0 0 M END $$$$ DR0803 Halothane -OEChem-05042004072D 8 7 0 1 0 0 0 0 0999 V2000 4.5981 -0.3170 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.5490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.1830 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7320 -0.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 7 1 0 0 0 0 3 6 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 M END $$$$ DR0804 HE-3286 -OEChem-05042003582D 54 57 0 1 0 0 0 0 0999 V2000 8.5677 2.1615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9506 -2.1263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -2.1472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 -0.0948 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9288 0.9052 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 -0.5948 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 -0.0948 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2868 -0.6017 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 1.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 0.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 1.2099 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 -0.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -1.6363 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4586 0.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 -1.6433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -0.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.1641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 0.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -2.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -0.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -1.6505 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6851 1.7963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4951 2.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -1.0141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 0.3302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 1.8801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 1.8801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 1.4878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 0.7975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -0.9665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -0.7088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6116 -1.3191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.0095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 0.8199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 1.9052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 2.5252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 1.9052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 0.4291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 0.4445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1832 -2.7841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 0.3935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 1.0183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 0.4031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -2.6690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -2.6659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 0.0198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -0.6669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8686 -1.3374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9833 2.6215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9578 -2.7462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9973 2.7462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 1 0 0 0 1 51 1 0 0 0 0 13 2 1 1 0 0 0 2 52 1 0 0 0 0 22 3 1 1 0 0 0 3 53 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 25 1 6 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 1 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 26 1 1 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 6 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 1 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 18 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 21 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 3 0 0 0 0 24 54 1 0 0 0 0 M END $$$$ DR0806 Heparin -OEChem-05042004292D 112115 0 1 0 0 0 0 0999 V2000 4.0000 0.7470 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.2530 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.2470 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6605 -5.5509 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 3.7470 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -0.7530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7320 0.7470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7320 -3.2530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 2.7470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 2.7470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.2530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 5.2470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4051 -4.3662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.7470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -0.2530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 3.7470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0177 -4.7850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -3.2530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3337 -6.6644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 6.7470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3639 -7.0117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 4.2470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7320 3.7470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.7470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 2.2470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.7470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.7470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.1189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.2530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 1.7470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7363 -6.4192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5622 0.3810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5622 2.1131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4356 -4.7136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8946 -6.1938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 7.2470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3033 -6.3169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4265 -4.9081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 3.2470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1603 4.6131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1603 2.8810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.2530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 5.7470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -0.7530 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8660 -1.7530 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7320 -2.2530 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7320 -0.2530 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5981 -1.7530 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5981 1.2470 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.4641 0.7470 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.3301 1.2470 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.3301 2.2470 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5981 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0 0 50 51 1 0 0 0 0 50 54 1 0 0 0 0 50 76 1 0 0 0 0 51 52 1 0 0 0 0 51 77 1 0 0 0 0 52 53 1 0 0 0 0 52 78 1 0 0 0 0 53 79 1 0 0 0 0 54 66 1 0 0 0 0 54 80 1 0 0 0 0 55 57 1 0 0 0 0 55 58 1 0 0 0 0 55 81 1 0 0 0 0 56 61 1 0 0 0 0 56 82 1 0 0 0 0 57 59 1 0 0 0 0 57 83 1 0 0 0 0 58 67 1 0 0 0 0 58 84 1 0 0 0 0 59 63 1 0 0 0 0 59 86 1 0 0 0 0 60 87 1 0 0 0 0 60 88 1 0 0 0 0 61 62 1 0 0 0 0 61 89 1 0 0 0 0 62 64 1 0 0 0 0 62 90 1 0 0 0 0 63 91 1 0 0 0 0 64 65 1 0 0 0 0 64 92 1 0 0 0 0 65 68 1 0 0 0 0 65 93 1 0 0 0 0 67 94 1 0 0 0 0 67 95 1 0 0 0 0 69 70 1 0 0 0 0 70106 1 0 0 0 0 70107 1 0 0 0 0 70108 1 0 0 0 0 M END $$$$ DR0807 Heroin -OEChem-05042004192D 50 54 0 1 0 0 0 0 0999 V2000 3.0974 0.0528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.9022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.9022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0267 -0.9511 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.5557 -0.4755 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3794 -0.9511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2030 -0.4755 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 -0.9511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1052 0.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2030 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4579 0.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3794 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.9022 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3794 -1.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 -2.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7078 -1.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3794 1.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 2.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9257 -1.6022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4944 -1.2740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9156 -1.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2420 0.8266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5456 0.4887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8136 0.3679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4151 1.0581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0500 0.4057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3649 0.8349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9163 -2.2122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 -2.9977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2539 -2.1055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1302 -2.1371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1618 -1.2609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9163 2.2122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 2.9977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.3652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.2122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.4391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 4.4391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.2122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.3652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 18 1 0 0 0 0 16 2 1 6 0 0 0 2 24 1 0 0 0 0 3 22 1 0 0 0 0 3 26 1 0 0 0 0 4 24 2 0 0 0 0 5 26 2 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 1 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 28 1 1 0 0 0 9 13 1 0 0 0 0 9 29 1 6 0 0 0 10 16 1 0 0 0 0 10 30 1 1 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 21 1 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 17 19 2 0 0 0 0 17 38 1 0 0 0 0 18 22 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END $$$$ DR0808 Hesperetin -OEChem-05042004282D 36 38 0 1 0 0 0 0 0999 V2000 6.0682 -0.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 2.7296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 2.7642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -1.7704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -2.7704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.2945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.2296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9343 1.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -0.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 1.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 1.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -0.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -1.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -0.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2644 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -0.3904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5449 1.1220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1463 1.8122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 -1.5804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.8496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -0.9250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 1.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 0.0396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 3.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1294 -3.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5744 -1.8073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8013 -0.9604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9544 -0.7335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 11 2 0 0 0 0 3 15 1 0 0 0 0 3 31 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 17 1 0 0 0 0 5 32 1 0 0 0 0 6 19 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 1 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 13 26 1 0 0 0 0 14 20 2 0 0 0 0 14 27 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 28 1 0 0 0 0 17 21 2 0 0 0 0 18 19 2 0 0 0 0 18 29 1 0 0 0 0 20 21 1 0 0 0 0 20 30 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 M END $$$$ DR0809 VA-10872 -OEChem-05042004072D 33 34 0 1 0 0 0 0 0999 V2000 2.0000 0.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2010 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2320 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2320 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7320 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2320 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1244 0.4564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8147 0.8549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2070 1.5345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2070 2.3315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8147 3.0111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1244 3.4096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3397 3.4096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6494 3.0111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 1.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 1.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9220 1.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 0.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 15 2 0 0 0 0 3 16 2 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 M END $$$$ DR0810 Histamine -OEChem-05042004292D 17 17 0 0 0 0 0 0 0999 V2000 5.9150 -0.4594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4608 0.1795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4150 1.0794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 -0.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1060 0.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 0.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4150 1.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7240 0.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6664 -0.5624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4460 -0.7281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9004 0.8702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1207 1.0359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9150 -1.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0506 1.5810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3137 -0.0632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3318 -0.4270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 6 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 M END $$$$ DR0811 Human calcitonin -OEChem-05042003582D 479483 0 1 0 0 0 0 0999 V2000 50.1570 11.3437 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 50.3604 12.3228 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 20.8239 -12.9768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5330 -12.5422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7115 -10.2974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4285 -12.8957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5318 -10.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3317 -0.3225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0626 1.0127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0780 -10.0438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8860 -2.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0677 -16.3574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3598 -13.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1606 -9.7334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7983 -3.8884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.3871 -11.3427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8171 -12.3604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3320 -13.7689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9111 -13.3560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1192 -8.1803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9048 -10.5320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3411 -4.5585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3505 -8.7945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8954 -6.2960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.3458 -9.7896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8077 -8.1244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.9443 -6.9479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2385 -3.4121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.7445 -2.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.5447 1.8062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5625 -6.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.8389 5.3420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47.1451 10.5604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.0387 0.9650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.4959 -5.1077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.6391 9.7191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.5658 -0.6517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.3449 6.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.6267 7.9448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.4205 0.5837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.2589 5.8793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.3929 7.1013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 57.9686 8.9437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.0809 6.5944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 57.2476 7.1241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 58.2226 12.6577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.6817 15.3783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.6667 16.3349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.6384 15.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.9591 15.3783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2020 -11.2866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.5299 -11.1303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.1537 -11.7231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6073 -0.4853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9903 -11.8722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7825 -11.4237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.2721 -14.8588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5196 -2.3137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7879 2.1853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3567 -11.6185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1123 -10.1700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5477 -15.0216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.7411 -9.8707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2690 -13.4469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6167 -4.7213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5384 -10.7857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6792 -14.2866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.0709 -8.6170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9142 -14.7680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5290 -6.5497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6261 -8.9572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.4249 -7.1450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9367 -13.6878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.0353 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.9464 -9.5910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.9815 -10.8898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.0143 -2.4920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.8355 -0.5729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41.6357 3.8042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.2117 9.1014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.8145 1.8851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.8299 9.4826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.6147 6.2622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44.4359 8.1813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 51.1368 8.5868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 53.8204 7.4212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 57.4838 11.3437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 56.5040 8.5868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45.0052 1.6486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.4871 -0.8753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 56.1377 13.9415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 53.3204 14.7309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.8720 14.7172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 58.3633 15.3599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.2543 -10.9675 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.2649 -9.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2192 -9.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7983 -10.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5008 -12.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4391 -11.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4767 -12.4591 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.7147 -11.7094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.7756 -13.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8086 -12.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4098 0.4950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.0986 -14.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8055 -11.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4164 0.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9934 -13.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7360 -0.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1296 -11.9414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8066 -11.2054 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5165 -0.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0873 -14.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5077 -10.2512 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.0811 -11.4558 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.1228 -13.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3975 -15.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6104 -1.8973 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0868 1.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9871 -10.4602 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7952 -2.4764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.4458 -14.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7205 -15.8397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1847 -9.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2659 -12.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4595 -10.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7447 -15.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4353 -10.9060 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8892 -3.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8024 -9.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7342 -11.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6135 -3.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5415 -12.1977 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.3629 -14.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0572 -12.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7652 -9.6524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.0882 -10.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5227 -3.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6355 -13.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4663 -8.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6323 -11.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7303 -8.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3561 -13.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6292 -10.3692 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8202 -13.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4181 -9.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9486 -7.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7760 -8.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3940 -9.3530 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5258 -5.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8140 -10.9484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 32.6929 -10.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6198 -6.1332 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5352 -9.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0159 -11.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9079 -11.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8046 -6.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3148 -11.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0469 -8.8353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5321 -7.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7239 -8.0993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6229 -7.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6378 -12.7336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6998 -8.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1475 -5.4101 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.1019 -6.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5402 -4.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9987 -9.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5485 -4.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4024 -10.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9413 -3.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1641 -5.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9687 -3.4910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 36.0809 -3.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8111 -4.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9357 -10.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.9477 -1.0330 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 37.7656 -5.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.9021 -2.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7479 3.3441 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.9055 3.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.9065 3.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1053 -0.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.3693 9.6403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 45.4149 10.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.9420 9.0226 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 42.5691 5.2632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 44.5725 11.1782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.8965 8.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.7689 0.8861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 43.4115 4.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7023 2.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.6813 4.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.8811 0.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.0996 9.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2174 -0.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.3660 3.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.6080 -5.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.4465 4.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.3676 3.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.4815 9.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.6180 12.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.6846 10.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.0086 7.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.7388 7.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.2084 3.1864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.6113 0.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.5481 7.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.5601 9.4038 0.0000 C 0 0 2 0 0 0 0 0 0 0 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0 205415 1 0 0 0 0 206416 1 0 0 0 0 206417 1 0 0 0 0 206418 1 0 0 0 0 207419 1 0 0 0 0 207420 1 0 0 0 0 207421 1 0 0 0 0 208215 1 0 0 0 0 208422 1 0 0 0 0 208423 1 0 0 0 0 209424 1 0 0 0 0 209425 1 0 0 0 0 210212 1 0 0 0 0 210427 1 0 0 0 0 210428 1 0 0 0 0 211213 1 6 0 0 0 211219 1 0 0 0 0 211429 1 0 0 0 0 215430 1 0 0 0 0 215431 1 0 0 0 0 216218 1 1 0 0 0 216224 1 0 0 0 0 216432 1 0 0 0 0 217221 1 0 0 0 0 217222 1 0 0 0 0 217433 1 6 0 0 0 218220 1 0 0 0 0 218434 1 0 0 0 0 218435 1 0 0 0 0 219437 1 0 0 0 0 219438 1 0 0 0 0 220226 1 0 0 0 0 220227 1 0 0 0 0 220439 1 0 0 0 0 222230 1 0 0 0 0 222441 1 0 0 0 0 223225 1 0 0 0 0 223231 1 1 0 0 0 223442 1 0 0 0 0 226447 1 0 0 0 0 226448 1 0 0 0 0 226449 1 0 0 0 0 227450 1 0 0 0 0 227451 1 0 0 0 0 227452 1 0 0 0 0 228229 1 0 0 0 0 228232 1 1 0 0 0 228457 1 0 0 0 0 230458 1 0 0 0 0 230459 1 0 0 0 0 230460 1 0 0 0 0 231461 1 0 0 0 0 231462 1 0 0 0 0 232237 1 0 0 0 0 232463 1 0 0 0 0 232464 1 0 0 0 0 233234 1 0 0 0 0 233239 1 1 0 0 0 233467 1 0 0 0 0 235236 1 0 0 0 0 235468 1 0 0 0 0 235469 1 0 0 0 0 236238 1 0 0 0 0 236470 1 0 0 0 0 239473 1 0 0 0 0 239474 1 0 0 0 0 M END $$$$ DR0813 Hydralazine hydrochloride -OEChem-05042004302D 22 22 0 0 0 0 0 0 0999 V2000 1.8024 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 3.6600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 5.1600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 6.1600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 3.1600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 5.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 6.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 4.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4418 4.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4418 6.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 5.1392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 6.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 6.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 4.0054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 7.3146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.8271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 7.2800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.4929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6648 3.3500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 2.5400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6047 3.4700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8024 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 12 2 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 M END $$$$ DR0816 Hydrocodone bitartrate -OEChem-05042003592D 59 62 0 1 0 0 0 0 0999 V2000 0.8514 2.9055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 0.4505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 5.2548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5248 9.1848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3909 11.6848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7928 10.1848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1229 10.6848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6588 11.6848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2569 9.1848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7806 1.9016 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.3097 2.3771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1333 1.9016 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9570 2.3771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4860 1.9016 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8592 3.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3097 3.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1333 0.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9570 3.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2118 3.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1333 3.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3097 0.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 0.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 3.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4618 1.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1333 4.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 4.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3097 5.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 6.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5248 10.1848 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3909 10.6848 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6588 10.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2569 10.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6797 1.2504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2484 1.5786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6696 1.6651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9960 3.6793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2995 3.3414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3454 0.3679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 1.0582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5676 3.2205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1690 3.9108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8040 3.2584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1189 3.6875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9112 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7082 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0079 0.7471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8841 0.7155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9157 1.5918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6703 5.0648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3097 5.8503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2400 6.2548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 6.8748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.2548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9879 9.8748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9278 10.9948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9879 8.8748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9278 11.9948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2559 10.4948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6599 10.3748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 23 1 0 0 0 0 2 22 2 0 0 0 0 3 26 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 4 56 1 0 0 0 0 5 30 1 0 0 0 0 5 57 1 0 0 0 0 6 31 1 0 0 0 0 6 58 1 0 0 0 0 7 32 1 0 0 0 0 7 59 1 0 0 0 0 8 31 2 0 0 0 0 9 32 2 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 1 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 33 1 1 0 0 0 13 18 1 0 0 0 0 13 34 1 6 0 0 0 14 22 1 0 0 0 0 14 35 1 1 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 20 2 0 0 0 0 16 23 1 0 0 0 0 17 21 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 23 26 2 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 27 2 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 54 1 0 0 0 0 30 32 1 0 0 0 0 30 55 1 0 0 0 0 M END $$$$ DR0819 Hydrocortisone -OEChem-05042004212D 56 59 0 1 0 0 0 0 0999 V2000 8.0319 1.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 1.1062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0465 2.4920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8722 1.6754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.6062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -0.3938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -0.8938 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -0.3938 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 0.9109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5271 1.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -0.9007 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6610 0.6062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 -0.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 0.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -1.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -1.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 0.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -1.3131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 0.0312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.5811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.5811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 1.2262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.2655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -1.0078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.3086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.5209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -2.5157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -1.8198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.6062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.2262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.6062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -2.9390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -2.9360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 0.1301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 0.1455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 0.0945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 0.7193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 0.1041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4476 2.3225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -0.2792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -0.9659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 1.7262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.1120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7146 0.5756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5074 0.6575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4382 1.4222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 6 0 0 0 1 49 1 0 0 0 0 13 2 1 1 0 0 0 2 52 1 0 0 0 0 3 22 2 0 0 0 0 4 26 1 0 0 0 0 4 56 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 1 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 27 1 6 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 28 1 1 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 6 0 0 0 10 15 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 1 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 23 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 M END $$$$ DR0832 Hydrogen peroxide -OEChem-05042004292D 4 3 0 0 0 0 0 0 0999 V2000 2.5369 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9399 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 M END $$$$ DR0833 Hydromorphone -OEChem-05042004172D 40 44 0 1 0 0 0 0 0999 V2000 2.2314 -0.2572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1607 -1.2611 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.6897 -0.7855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5133 -1.2611 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3370 -0.7855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -1.2611 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2392 -0.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 0.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 -2.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3370 0.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5918 -0.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 0.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 -2.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8418 -1.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 1.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 2.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0597 -1.9122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6284 -1.5840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0496 -1.4975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3760 0.5166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6795 0.1787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7254 -2.7948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1239 -2.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9476 0.0579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5490 0.7481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1840 0.0957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4989 0.5249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2912 -3.1626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0882 -3.1626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3879 -2.4155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.4471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2957 -1.5709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 1.9022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 2.6877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 17 1 0 0 0 0 2 16 2 0 0 0 0 3 20 1 0 0 0 0 3 40 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 1 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 22 1 1 0 0 0 7 12 1 0 0 0 0 7 23 1 6 0 0 0 8 16 1 0 0 0 0 8 24 1 1 0 0 0 9 13 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 17 20 2 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 21 39 1 0 0 0 0 M END $$$$ DR0835 Hydroquinone -OEChem-05042004292D 14 14 0 0 0 0 0 0 0999 V2000 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 13 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 M END $$$$ DR0837 Hydroxychloroquine sulfate -OEChem-05042003552D 56 56 0 1 0 0 0 0 0999 V2000 4.8208 0.6305 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.9823 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.8150 9.6546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.4823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 4.4823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 5.8483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 4.1163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9490 7.1546 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.3509 3.6546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3509 0.6546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2169 5.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0830 5.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2169 4.1546 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.0830 6.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9490 8.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0830 3.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8150 6.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3509 2.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8150 8.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6810 7.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4849 2.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2169 2.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4849 1.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5910 2.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2169 1.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5910 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6849 2.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6849 1.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0049 5.7372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6064 5.0470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2950 5.0720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6935 5.7623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6800 4.4646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8709 7.2372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4724 6.5470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8140 3.9646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7369 8.7372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3384 8.0470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7730 3.1177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6199 3.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3930 4.1916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4165 6.1797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2135 6.1797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0271 8.0720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4256 8.7623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9910 6.6177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2180 7.4646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3710 7.6916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7539 2.4646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 3.3092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7539 0.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3520 9.9646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1491 2.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 5.1723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.7923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 3 19 1 0 0 0 0 3 53 1 0 0 0 0 4 55 1 0 0 0 0 5 56 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 9 36 1 0 0 0 0 10 23 2 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 19 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 20 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 22 49 1 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 M END $$$$ DR0839 Hydroxyprogesterone caproate -OEChem-05042003582D 71 74 0 1 0 0 0 0 0999 V2000 8.0319 0.9901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7423 1.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1931 2.2753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -0.2662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -1.2662 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -1.7662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -1.2662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 0.0385 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5271 0.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -1.7731 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 -1.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 -0.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 -0.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -2.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -2.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -3.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -1.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 -0.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3340 0.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -1.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -3.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -2.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9204 -0.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2415 1.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4996 2.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5480 2.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8060 3.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8544 2.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1124 3.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -2.1114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -2.1855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 -0.8412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 0.7087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 0.7087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -2.1379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -1.8802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 0.3164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 -0.3739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -1.1810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.3515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -3.3881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -2.6922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 0.7338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.3538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 0.7338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -3.8114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -3.8084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 -0.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 -0.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 -0.7779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 -0.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 -0.7683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -1.1516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -1.8383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.9844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4182 -1.0323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2839 -1.1709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4226 -0.3052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9888 3.0192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2094 3.1862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0587 1.9501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8381 1.7830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2952 3.3822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5158 3.5493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3652 2.3131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1445 2.1460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5281 3.8244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6524 3.7800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6967 2.9044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 6 0 0 0 1 26 1 0 0 0 0 2 21 2 0 0 0 0 3 24 2 0 0 0 0 4 26 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 1 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 32 1 6 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 33 1 1 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 34 1 6 0 0 0 9 14 1 0 0 0 0 9 21 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 1 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 22 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 25 1 0 0 0 0 22 24 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 29 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 30 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 31 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 M END $$$$ DR0840 Hydroxyzine -OEChem-05042004072D 53 55 0 1 0 0 0 0 0999 V2000 2.0000 -5.0600 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0600 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -2.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -2.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.0226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.0226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.8574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.5477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.3574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 4.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 3.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 14 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 3 53 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 19 1 0 0 0 0 15 40 1 0 0 0 0 16 20 2 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 18 22 2 0 0 0 0 18 43 1 0 0 0 0 19 23 2 0 0 0 0 19 44 1 0 0 0 0 20 23 1 0 0 0 0 20 45 1 0 0 0 0 21 24 2 0 0 0 0 21 46 1 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M END $$$$ DR0841 LM-94 -OEChem-05042004152D 21 22 0 0 0 0 0 0 0999 V2000 6.0682 -1.4827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -1.5068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -1.4827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 1.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4712 0.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6882 1.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4482 1.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 0.3502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 12 1 0 0 0 0 2 21 1 0 0 0 0 3 13 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 7 11 2 0 0 0 0 7 14 1 0 0 0 0 8 12 2 0 0 0 0 8 15 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 M END $$$$ DR0842 Hypoxanthine -OEChem-05042004292D 14 15 0 0 0 0 0 0 0999 V2000 2.8660 1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.6147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.9947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 1.2040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 9 2 0 0 0 0 5 8 1 0 0 0 0 5 10 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 M END $$$$ DR0843 Ibrutinib -OEChem-05042004022D 57 61 0 1 0 0 0 0 0999 V2000 7.9244 -3.2213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 3.7594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 -3.7594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.6521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.8474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -2.6027 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3211 -3.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -2.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 -4.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 -4.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 -3.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 -4.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 1.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 1.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5458 -5.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 2.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 2.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 2.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 3.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 3.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2101 4.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5458 3.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1886 5.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8564 4.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 -2.1412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9385 -2.8591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7742 -3.6390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5812 -2.7215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 -2.1892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0179 -4.3848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6112 -4.9171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3790 -5.0790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1366 -4.8313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1532 -5.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7144 1.5243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3815 0.6526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.4626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7384 -5.7117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9598 -4.6609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2177 3.0641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8848 2.1924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3747 2.6320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7960 5.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9598 2.9661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3812 5.7117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4631 4.5059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 9 4 1 1 0 0 0 4 14 1 0 0 0 0 5 17 2 0 0 0 0 6 14 2 0 0 0 0 6 21 1 0 0 0 0 7 18 1 0 0 0 0 7 21 2 0 0 0 0 8 18 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 23 26 2 0 0 0 0 23 46 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 53 1 0 0 0 0 30 32 2 0 0 0 0 30 54 1 0 0 0 0 31 33 2 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 M END $$$$ DR0844 Ibuprofen -OEChem-05042004072D 33 33 0 1 0 0 0 0 0999 V2000 4.5981 3.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8450 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8660 -3.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 2.8819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.8081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 33 1 0 0 0 0 2 15 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 11 13 2 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 M END $$$$ DR0850 Icodextrin -OEChem-05042004072D 22 22 0 0 0 0 0 0 0999 V2000 2.0000 -1.1550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 13 2 3 0 0 0 4 14 2 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 14 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 M END $$$$ DR0851 BPI-2009 -OEChem-05042004002D 50 53 0 0 0 0 0 0 0999 V2000 5.2320 -2.3510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.3510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -4.8151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.0830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9582 0.2154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2313 1.8031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1063 1.8104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1501 0.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2320 -1.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -0.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2480 0.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1420 -0.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3500 0.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0980 0.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -3.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -4.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8299 0.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 2.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8415 1.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6901 0.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7132 2.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5618 0.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5734 1.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7248 3.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7363 4.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6754 -1.1603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8095 0.4943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0145 -4.0510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4855 -3.4738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 -0.7404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 -1.1389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8923 -3.3385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4384 -4.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 -1.8185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 -2.6155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 -5.0271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 -5.4257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 -3.5505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 -4.3476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9510 -0.4045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1643 2.9729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 2.0215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6829 -0.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0952 0.3692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1139 1.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7435 4.8151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 19 1 0 0 0 0 4 18 1 0 0 0 0 4 20 1 0 0 0 0 5 14 1 0 0 0 0 5 21 1 0 0 0 0 5 44 1 0 0 0 0 6 11 1 0 0 0 0 6 22 2 0 0 0 0 7 14 2 0 0 0 0 7 22 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 13 2 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 18 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 29 3 0 0 0 0 29 50 1 0 0 0 0 M END $$$$ DR0852 Idarubicin -OEChem-05042004092D 63 67 0 1 0 0 0 0 0999 V2000 6.0010 -0.4839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2925 -3.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.4840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8878 1.0233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3748 -0.9365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8058 -4.2678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7143 2.5644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2616 0.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.9839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7791 -2.5359 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8711 -2.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6710 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7711 -0.4666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6429 -0.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9839 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -1.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -1.9840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -0.9839 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7596 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2924 -3.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5031 -0.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6198 1.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4915 0.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2923 -3.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5917 2.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3956 1.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4835 2.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3916 2.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4543 3.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3333 2.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3833 4.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3291 3.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8683 -0.3639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2598 -1.9218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 -2.6101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8957 -2.5756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2788 -1.8753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 -2.5666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 -1.8763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.3639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6726 -3.4191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 0.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 -1.0209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.7940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -3.7940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3018 -3.9986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9122 -3.3692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2827 -2.7588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8807 1.6432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3820 -1.5565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9103 4.0048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8702 2.3412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3737 4.8877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8636 4.0503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 6 0 0 0 17 1 1 1 0 0 0 2 17 1 0 0 0 0 2 21 1 0 0 0 0 12 3 1 6 0 0 0 3 48 1 0 0 0 0 20 4 1 6 0 0 0 4 57 1 0 0 0 0 5 22 1 0 0 0 0 5 58 1 0 0 0 0 6 24 1 0 0 0 0 6 59 1 0 0 0 0 7 23 2 0 0 0 0 8 29 2 0 0 0 0 9 30 2 0 0 0 0 19 10 1 6 0 0 0 10 52 1 0 0 0 0 10 53 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 23 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 22 1 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 21 27 1 6 0 0 0 21 47 1 0 0 0 0 22 25 2 0 0 0 0 23 28 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 33 60 1 0 0 0 0 34 36 1 0 0 0 0 34 61 1 0 0 0 0 35 36 2 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 M END $$$$ DR0853 Idebenone -OEChem-05042004072D 54 54 0 0 0 0 0 0 0999 V2000 8.0622 5.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.9276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.2373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.9527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 2.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.7624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 4.9276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 4.2373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 4.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 4.9527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.1919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -2.1181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 6.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -5.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -5.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -6.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -6.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -5.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 48 1 0 0 0 0 2 20 1 0 0 0 0 2 23 1 0 0 0 0 3 17 2 0 0 0 0 4 21 1 0 0 0 0 4 24 1 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 17 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 M END $$$$ DR0854 Idelalisib -OEChem-05042003532D 49 53 0 1 0 0 0 0 0999 V2000 2.9176 -3.3220 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.2874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.7874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.7126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.2874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.7126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 2.8796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9209 3.6844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 2.2126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.2874 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5321 -0.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -2.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -2.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -3.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -3.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -2.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -3.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9322 3.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 1.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 0.0226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8656 -1.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6626 -1.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8612 1.0226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4401 -0.8244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 0.0226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8201 0.2495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 0.3672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8612 -3.5974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.1203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.4546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9204 2.7518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -4.4074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 -1.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 -3.5974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6222 4.3244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5331 0.9026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 13 2 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 3 17 1 0 0 0 0 10 4 1 1 0 0 0 4 18 1 0 0 0 0 4 35 1 0 0 0 0 5 11 2 0 0 0 0 5 15 1 0 0 0 0 6 18 2 0 0 0 0 6 31 1 0 0 0 0 7 19 1 0 0 0 0 7 30 1 0 0 0 0 7 44 1 0 0 0 0 8 24 1 0 0 0 0 8 30 2 0 0 0 0 9 24 1 0 0 0 0 9 31 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 20 25 2 0 0 0 0 21 26 2 0 0 0 0 21 39 1 0 0 0 0 22 27 1 0 0 0 0 22 40 1 0 0 0 0 23 28 2 0 0 0 0 23 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 27 29 2 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 M END $$$$ DR0855 Ifosfamide -OEChem-05042004072D 29 29 0 1 0 0 0 0 0999 V2000 2.0000 0.7321 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7320 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7321 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 6.3301 1.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2320 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.9641 -0.1340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.8147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 3.2070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 3.2070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.8147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.2571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.2571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3441 -0.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9390 -1.3985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9390 -0.6015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.7070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.7070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4892 -1.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4892 -2.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 10 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 M END $$$$ DR0856 Iloperidone -OEChem-05042004272D 58 61 0 0 0 0 0 0 0999 V2000 2.0000 -5.7581 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -5.5628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0546 1.2117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7189 2.7003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6294 5.7581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4763 -1.1018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -4.7581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 -3.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 -2.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1871 -2.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 -1.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4978 -1.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7870 -0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -3.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7654 0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0761 1.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.7581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.7581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3653 2.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6974 2.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3438 2.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0081 3.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6545 3.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9866 4.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2973 5.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0511 3.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2758 5.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2690 -3.4643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8540 -3.4163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4473 -2.8840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6402 -1.9665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8046 -2.7464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6910 -2.1381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5267 -1.3582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4772 -0.6883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8840 -1.2206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7664 0.4684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1731 -0.0639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7860 -0.5647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3793 -0.0324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0556 1.6251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4623 1.0928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.1381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -6.3781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.9481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7578 1.9070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5940 4.3185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2611 3.4468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5126 3.8587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6370 3.9061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5896 3.0305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4036 4.6133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8824 5.3478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1479 5.8267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 7 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 4 30 1 0 0 0 0 5 29 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 2 0 0 0 0 19 47 1 0 0 0 0 20 22 2 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 50 1 0 0 0 0 26 28 2 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 29 31 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 M END $$$$ DR0858 Imatinib mesylate -OEChem-05042003542D 77 80 0 0 0 0 0 0 0999 V2000 12.3447 6.7055 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8067 6.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2107 7.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8447 7.5715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8447 5.8394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 3.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 1.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9407 7.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6728 10.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9407 10.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8067 12.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 10.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6106 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6106 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2087 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0747 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2087 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0747 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9407 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8067 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8067 9.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6728 9.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6728 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5388 9.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5388 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4048 9.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8067 11.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0747 11.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2087 10.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0747 12.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9407 12.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2087 9.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 11.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 9.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 9.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4787 6.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3985 3.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9532 3.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 3.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.2277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3985 1.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 1.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9532 2.2277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2646 5.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8566 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0966 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2087 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8057 6.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6116 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2087 7.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4038 7.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2698 9.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6728 7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0757 7.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2097 10.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7148 9.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9418 9.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0948 10.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5378 12.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9407 13.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 9.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 11.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 8.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9397 9.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1687 6.7424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9417 5.8955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7887 5.6685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7477 6.8955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 42 1 0 0 0 0 2 25 2 0 0 0 0 3 77 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 60 1 0 0 0 0 9 28 1 0 0 0 0 9 33 1 0 0 0 0 9 64 1 0 0 0 0 10 33 1 0 0 0 0 10 34 2 0 0 0 0 11 33 2 0 0 0 0 11 37 1 0 0 0 0 12 39 1 0 0 0 0 12 41 2 0 0 0 0 13 15 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 16 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 19 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 56 1 0 0 0 0 21 23 2 0 0 0 0 21 57 1 0 0 0 0 22 24 2 0 0 0 0 22 58 1 0 0 0 0 23 24 1 0 0 0 0 23 59 1 0 0 0 0 24 25 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 61 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 29 62 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 63 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 38 1 0 0 0 0 35 39 2 0 0 0 0 36 37 2 0 0 0 0 36 68 1 0 0 0 0 37 69 1 0 0 0 0 38 40 2 0 0 0 0 38 70 1 0 0 0 0 39 71 1 0 0 0 0 40 41 1 0 0 0 0 40 72 1 0 0 0 0 41 73 1 0 0 0 0 42 74 1 0 0 0 0 42 75 1 0 0 0 0 42 76 1 0 0 0 0 M END $$$$ DR0859 TA-6366 -OEChem-05042004192D 56 57 0 1 0 0 0 0 0999 V2000 6.3301 1.0761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7040 2.8548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9673 3.5240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4321 1.8767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 4.1149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 3.1639 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9641 4.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0761 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 -0.4239 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 1.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6551 3.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2242 2.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3763 4.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3701 2.5515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5706 4.2438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8993 4.7315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.7661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.1961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.0065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.3163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 2.1130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.8861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 1.0391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.3413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.0316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8779 5.2884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0119 5.4255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8747 4.5595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5570 3.3324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.6837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 0.9935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 2.5761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.1961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.5761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 15 2 0 0 0 0 3 18 1 0 0 0 0 3 46 1 0 0 0 0 4 21 1 0 0 0 0 4 25 1 0 0 0 0 5 18 2 0 0 0 0 6 21 2 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 20 1 0 0 0 0 12 9 1 1 0 0 0 13 9 1 1 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 1 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 33 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 13 34 1 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 23 47 1 0 0 0 0 24 27 2 0 0 0 0 24 48 1 0 0 0 0 25 29 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 28 2 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M END $$$$ DR0861 Imipramine hydrochloride -OEChem-05042004292D 47 48 0 0 0 0 0 0 0999 V2000 2.9747 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4747 7.1652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7427 4.1652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4747 6.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5738 7.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3757 7.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9747 9.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9748 9.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3513 8.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5982 8.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6087 5.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6087 4.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8212 6.8790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1283 6.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3608 8.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5887 8.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8235 7.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1259 7.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5917 8.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3578 8.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7427 3.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8766 4.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6868 5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0853 6.2729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1127 9.9603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4162 9.6249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5334 9.6249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8368 9.9603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3966 6.2479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9981 5.5576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8207 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2193 4.7729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9662 6.2761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9833 6.2761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2298 9.5024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7197 9.5024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3707 6.7549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5788 6.7548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 8.3789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9495 8.3788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1227 3.1653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7426 2.5452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3627 3.1652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1866 5.2022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3397 4.9753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5666 4.1283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9748 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 47 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 12 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 11 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 9 1 0 0 0 0 5 13 2 0 0 0 0 6 10 1 0 0 0 0 6 14 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 14 18 1 0 0 0 0 14 34 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 17 19 2 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 M END $$$$ DR0862 Imipramine oxide -OEChem-05042004252D 46 48 0 0 0 0 0 0 0999 V2000 2.2849 -2.6623 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.8830 0.8377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1509 -2.1623 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.8830 -0.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0170 -0.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0169 -1.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9820 1.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7840 1.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3830 3.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3830 3.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7595 2.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0065 2.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6509 -3.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6509 -1.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2295 0.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5365 0.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 2.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9970 2.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2318 0.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5342 0.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7660 1.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0950 -0.7449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4936 -0.0547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8049 -0.0797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4064 -0.7700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2290 -2.2449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6275 -1.5546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5210 3.6328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8244 3.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9416 3.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2450 3.6328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1140 -3.3383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9609 -3.5653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1878 -2.7183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1879 -0.9863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3409 -0.7593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1140 -1.6063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3744 -0.0514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3916 -0.0514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6380 3.1749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1280 3.1748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7789 0.4273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9871 0.4273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 2.0513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3578 2.0512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 11 1 0 0 0 0 7 15 2 0 0 0 0 8 12 1 0 0 0 0 8 16 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 19 1 0 0 0 0 15 39 1 0 0 0 0 16 20 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 18 22 1 0 0 0 0 18 42 1 0 0 0 0 19 21 2 0 0 0 0 19 43 1 0 0 0 0 20 22 2 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 M CHG 2 1 -1 3 1 M END $$$$ DR0864 Imiquimod -OEChem-05042004212D 34 36 0 0 0 0 0 0 0999 V2000 3.9570 0.5037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9570 -1.1057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 -0.8010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7693 -2.3010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6464 1.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6678 1.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9032 0.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7693 0.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9032 -0.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3734 -0.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3572 2.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 0.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7693 -1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7532 1.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5453 0.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6512 2.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5533 1.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2602 1.5416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6669 2.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0612 1.7883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7534 -0.3010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9465 2.8036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1646 3.2003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7679 2.4184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5385 1.3302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5859 0.4547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4615 0.5021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2127 2.0443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0786 0.3897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6488 2.8883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0914 2.0554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3062 -2.6110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2323 -2.6110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 9 1 0 0 0 0 2 10 2 0 0 0 0 3 13 1 0 0 0 0 3 14 2 0 0 0 0 4 14 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 13 1 0 0 0 0 8 15 2 0 0 0 0 9 14 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 16 2 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 16 18 1 0 0 0 0 16 30 1 0 0 0 0 17 18 2 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END $$$$ DR0867 Indacaterol maleate -OEChem-05042004312D 69 71 0 1 0 0 0 0 0999 V2000 7.7099 4.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8439 0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3740 1.2858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7234 15.2724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1875 13.2724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5894 13.7724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4555 13.2724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9778 5.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6038 1.2753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1118 6.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0088 7.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2040 5.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0369 7.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 6.6419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 8.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 6.6419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 8.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0369 7.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9778 4.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8439 4.3100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0369 9.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0369 7.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8439 3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 10.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 6.6419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7099 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9778 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7099 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9778 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6038 3.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8439 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5099 2.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5099 1.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4555 15.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3215 14.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5894 14.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3215 13.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0796 5.6908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6288 7.2978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0748 7.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7032 5.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5148 5.3684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5148 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8469 8.9109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 6.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3672 4.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7658 4.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8439 4.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5620 9.6385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5620 8.8414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1446 8.1185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4543 7.7200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0739 9.7960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 10.6429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 10.4160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.9519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 6.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 6.3319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4409 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7099 5.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4409 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5967 3.9646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5966 0.6554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0456 3.1429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3069 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4555 15.8924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8584 15.0824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1865 14.9624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1875 12.6524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20 1 1 6 0 0 0 1 60 1 0 0 0 0 2 31 1 0 0 0 0 2 65 1 0 0 0 0 3 33 2 0 0 0 0 4 36 1 0 0 0 0 4 68 1 0 0 0 0 5 37 1 0 0 0 0 5 69 1 0 0 0 0 6 36 2 0 0 0 0 7 37 2 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 8 43 1 0 0 0 0 9 28 1 0 0 0 0 9 33 1 0 0 0 0 9 63 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 23 1 0 0 0 0 20 48 1 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 28 1 0 0 0 0 26 30 1 0 0 0 0 27 29 2 0 0 0 0 27 59 1 0 0 0 0 28 31 2 0 0 0 0 29 31 1 0 0 0 0 29 61 1 0 0 0 0 30 32 2 0 0 0 0 30 62 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 34 66 1 0 0 0 0 35 37 1 0 0 0 0 35 67 1 0 0 0 0 M END $$$$ DR0868 Indapamide -OEChem-05042004072D 40 42 0 1 0 0 0 0 0999 V2000 7.2101 -2.9212 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2531 -2.5088 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 1.6252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5088 -1.8409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9974 -3.1766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 2.0376 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.9889 1.0871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5852 -3.2530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 2.8424 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6783 3.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 2.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 -0.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 -0.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 -1.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 -0.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 -1.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 -1.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5436 2.2901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2156 3.9563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 4.2140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 2.2224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8819 2.8424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 3.4624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5749 0.6256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.4624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.6524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0036 -0.6861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6707 0.1856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1739 -1.3542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7778 -3.8424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9786 -3.1252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 8 1 0 0 0 0 2 21 1 0 0 0 0 3 18 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 18 1 0 0 0 0 7 31 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 15 17 1 0 0 0 0 15 33 1 0 0 0 0 16 17 2 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 24 38 1 0 0 0 0 M END $$$$ DR0869 Indenolol -OEChem-05042004282D 39 40 0 1 0 0 0 0 0999 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7320 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2764 -3.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2764 -1.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0253 -4.1216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8137 -3.8640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4690 -1.3560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4800 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 4 1 0 0 0 0 2 39 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 15 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 15 2 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 18 2 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 M END $$$$ DR0871 Indinavir sulfate -OEChem-05042004192D 99102 0 1 0 0 0 0 0999 V2000 6.1245 0.8660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1507 8.9925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7988 7.5691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7291 11.3060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1722 8.7863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9905 1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2585 0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6245 1.7320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6245 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1077 9.4050 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 9.4434 7.9163 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.5259 9.3244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3754 10.7679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1578 4.5267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0862 9.6112 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7541 8.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7971 8.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4399 10.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4649 7.7101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4614 9.9430 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7935 10.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8150 10.4811 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2152 8.3738 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3969 10.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7988 7.5691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1113 7.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2152 6.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 8.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5044 9.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1472 11.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 7.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0433 10.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8006 6.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 8.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4579 12.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7111 9.2793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7876 10.6914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2990 9.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 8.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 7.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8221 6.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4684 5.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7900 12.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4364 12.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5114 5.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1007 13.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7470 13.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 14.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1793 4.3205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6722 10.0726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3010 8.5748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1366 9.3548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2502 8.7464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4145 7.9665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9662 10.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2086 10.7245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9386 7.3825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6962 7.1349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8754 9.4816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3199 11.0150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5623 11.2626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0076 11.0704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7778 8.8132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0805 7.0168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6582 6.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4938 7.6600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9642 6.1975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7526 6.4552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6003 11.5174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7646 10.7375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1118 9.7858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5680 11.3572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5648 8.5310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 9.1891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.9491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2496 8.8652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1252 8.8178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1726 9.6934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2016 10.2300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2490 11.1055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3735 11.1529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8849 9.8172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8375 8.9417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7130 8.8943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1088 7.0322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 8.3791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.7591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4080 6.4768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0751 5.6051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1833 12.7924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8504 11.9207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9048 4.9369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6866 14.3322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3537 13.4605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2718 14.6663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9867 3.7312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5275 1.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7216 0.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 1 9 2 0 0 0 0 20 2 1 1 0 0 0 2 74 1 0 0 0 0 25 3 1 6 0 0 0 3 86 1 0 0 0 0 4 24 2 0 0 0 0 5 29 2 0 0 0 0 6 98 1 0 0 0 0 7 99 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 16 1 0 0 0 0 11 19 1 0 0 0 0 11 26 1 0 0 0 0 23 12 1 6 0 0 0 12 29 1 0 0 0 0 12 72 1 0 0 0 0 13 24 1 0 0 0 0 13 32 1 0 0 0 0 13 73 1 0 0 0 0 14 43 1 0 0 0 0 14 50 2 0 0 0 0 15 16 1 0 0 0 0 15 24 1 6 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 19 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 20 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 21 1 0 0 0 0 20 60 1 0 0 0 0 22 21 1 6 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 22 29 1 0 0 0 0 22 30 1 0 0 0 0 22 63 1 0 0 0 0 23 25 1 0 0 0 0 23 28 1 0 0 0 0 23 64 1 0 0 0 0 25 27 1 0 0 0 0 25 65 1 0 0 0 0 26 33 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 31 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 31 1 0 0 0 0 28 34 2 0 0 0 0 30 35 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 36 2 0 0 0 0 32 37 1 0 0 0 0 32 38 1 0 0 0 0 32 39 1 0 0 0 0 33 42 1 0 0 0 0 33 43 2 0 0 0 0 34 40 1 0 0 0 0 34 75 1 0 0 0 0 35 44 2 0 0 0 0 35 45 1 0 0 0 0 36 41 1 0 0 0 0 36 76 1 0 0 0 0 37 77 1 0 0 0 0 37 78 1 0 0 0 0 37 79 1 0 0 0 0 38 80 1 0 0 0 0 38 81 1 0 0 0 0 38 82 1 0 0 0 0 39 83 1 0 0 0 0 39 84 1 0 0 0 0 39 85 1 0 0 0 0 40 41 2 0 0 0 0 40 87 1 0 0 0 0 41 88 1 0 0 0 0 42 46 2 0 0 0 0 42 89 1 0 0 0 0 43 90 1 0 0 0 0 44 47 1 0 0 0 0 44 91 1 0 0 0 0 45 48 2 0 0 0 0 45 92 1 0 0 0 0 46 50 1 0 0 0 0 46 93 1 0 0 0 0 47 49 2 0 0 0 0 47 94 1 0 0 0 0 48 49 1 0 0 0 0 48 95 1 0 0 0 0 49 96 1 0 0 0 0 50 97 1 0 0 0 0 M END $$$$ DR0873 E-7070 -OEChem-05042004002D 36 38 0 0 0 0 0 0 0999 V2000 9.8560 3.6876 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5676 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.5676 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 -1.4336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 0.2984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -3.4336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -1.7016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.0676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5453 1.1276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.0676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5453 2.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1289 1.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -0.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7379 0.5383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -2.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.5524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7489 1.9324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.1876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.6876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 3 6 2 0 0 0 0 3 7 2 0 0 0 0 3 10 1 0 0 0 0 3 18 1 0 0 0 0 8 12 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 9 26 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 22 1 0 0 0 0 15 27 1 0 0 0 0 16 21 2 0 0 0 0 17 22 2 0 0 0 0 17 30 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 23 1 0 0 0 0 19 28 1 0 0 0 0 20 24 2 0 0 0 0 20 29 1 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 M END $$$$ DR0875 Indomethacin -OEChem-05042004072D 41 43 0 0 0 0 0 0 0999 V2000 10.6350 -2.9768 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0531 -2.8962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3638 3.0534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0746 1.8967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -1.2014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 1.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 -0.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 -2.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6995 -2.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0531 2.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3673 -1.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0102 -3.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3458 -1.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9887 -3.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6565 -2.7706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2679 1.0666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1035 1.8465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 -1.0167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6139 -0.3967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 0.2233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.2067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1747 -1.0245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5961 -3.7701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7599 -1.3586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1813 -4.1042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.6403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.2067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.4336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9497 3.5149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 16 1 0 0 0 0 2 25 1 0 0 0 0 3 15 2 0 0 0 0 4 19 1 0 0 0 0 4 41 1 0 0 0 0 5 19 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 19 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 16 2 0 0 0 0 12 28 1 0 0 0 0 13 17 2 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 20 34 1 0 0 0 0 21 23 2 0 0 0 0 21 35 1 0 0 0 0 22 24 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 M END $$$$ DR0876 Indoramin -OEChem-05042004062D 51 54 0 0 0 0 0 0 0999 V2000 8.8564 1.5118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 -0.8016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2101 2.0499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -4.5184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 0.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 0.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 -0.0573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 -0.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -1.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -1.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.9089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1886 2.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -3.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4993 3.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4778 3.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8314 3.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7884 4.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1421 4.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1206 5.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5061 1.2272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9004 1.5128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3071 0.9805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1142 0.0631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9498 0.8430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0633 0.2347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2277 -0.5453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2772 -1.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8704 -0.6828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 -2.3718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5812 -1.8395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 -1.3387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 -1.8710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7960 2.5114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -3.7136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -5.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8918 2.9514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2247 3.8231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3951 4.4912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7280 5.3629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3132 5.6970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 3 40 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 13 18 2 0 0 0 0 14 17 1 0 0 0 0 15 41 1 0 0 0 0 16 19 2 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 20 21 2 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 23 25 2 0 0 0 0 23 48 1 0 0 0 0 24 26 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 M END $$$$ DR0877 Ipecac -OEChem-05042003552D 59 61 0 1 0 0 0 0 0999 V2000 5.4641 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0327 -0.7555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5109 -1.4136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0109 -0.5476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7320 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8418 -2.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9706 -2.7632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 15 2 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 3 14 1 0 0 0 0 4 20 1 0 0 0 0 4 42 1 0 0 0 0 5 17 1 0 0 0 0 5 48 1 0 0 0 0 5 49 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 6 29 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 8 29 2 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 20 23 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 56 1 0 0 0 0 26 28 2 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 M END $$$$ DR0878 CCRIS-1920 -OEChem-05042004072D 37 39 0 0 0 0 0 0 0999 V2000 3.7320 -1.7568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -1.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -1.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 -1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5022 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5022 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 -0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 -0.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7263 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7263 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 -1.8802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5094 -2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5094 0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0604 0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6651 -1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 -1.2278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.0756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3121 -2.2992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4802 -0.2578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 0.3598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2402 -0.2626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -0.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4573 1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2632 -0.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2632 1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 5 1 0 0 0 0 2 14 1 0 0 0 0 3 9 2 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 14 2 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 22 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 10 23 1 0 0 0 0 11 12 2 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 M END $$$$ DR0879 Irbesartan -OEChem-05042004072D 60 64 0 0 0 0 0 0 0999 V2000 3.2220 -2.8664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7911 -2.5574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4820 -1.6063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4389 2.6954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2698 4.3045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4608 2.9033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3562 3.8978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9820 -3.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7911 -3.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1730 -3.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4820 -4.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4820 -4.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1730 -2.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4820 -1.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0698 -0.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8943 -0.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0644 -0.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3010 0.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6521 -0.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2955 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7132 0.9253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6467 -0.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7022 1.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 1.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1145 1.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5212 2.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9334 3.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5157 2.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3402 4.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9225 3.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9389 3.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3347 4.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3575 -3.9851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1011 -3.1960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8630 -3.1960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6066 -3.9851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4172 -5.3006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0885 -4.8129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8756 -4.8129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 -5.3006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2407 -0.2013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5126 -0.5255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3802 -0.4506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4636 -1.2433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8935 -1.4978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6216 -1.1736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8230 0.5032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0949 0.1790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6599 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0966 0.8605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5818 -0.8139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2633 -0.2621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7115 0.4193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3189 1.1991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7555 2.3404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8802 2.4598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9757 5.0810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5391 3.9398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5868 5.2504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 8 1 0 0 0 0 2 14 2 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 31 2 0 0 0 0 5 7 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 60 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 23 1 0 0 0 0 20 49 1 0 0 0 0 21 24 2 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 25 2 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 27 31 1 0 0 0 0 28 30 1 0 0 0 0 28 56 1 0 0 0 0 29 32 1 0 0 0 0 29 57 1 0 0 0 0 30 32 2 0 0 0 0 30 58 1 0 0 0 0 32 59 1 0 0 0 0 M END $$$$ DR0881 Irinotecan hydrochloride -OEChem-05042004282D 83 88 0 1 0 0 0 0 0999 V2000 9.3614 7.8084 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 6.8783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1329 16.0719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5576 6.1663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0268 14.4979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5188 14.5026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9029 16.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9184 2.4200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1515 5.1549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3849 13.0026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6624 10.7021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3294 3.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7455 4.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3245 3.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9234 2.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5024 1.6082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1565 5.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7355 4.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5124 1.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0913 0.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0963 0.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5626 6.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2509 12.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0530 11.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6478 12.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1169 14.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0269 14.5095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0417 11.5308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2509 14.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6165 10.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1169 13.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3849 14.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2179 9.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5169 13.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2348 15.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2478 9.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0350 15.5511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6207 10.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3897 7.7899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7632 8.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8944 8.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4624 7.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0069 12.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2027 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6915 2.8283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2331 4.4925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3127 3.6995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2783 2.8132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9253 3.2786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9696 2.9385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3225 2.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0147 1.2591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9352 2.0522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 5.6733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5557 5.2079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2479 3.9940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1683 4.7870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0796 0.9646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0452 0.0783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6922 0.5438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5378 0.3276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2644 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 12.8364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1114 12.0248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6539 12.6926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9872 13.2337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9964 14.0307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0168 16.1245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6257 15.4286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6716 11.0145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0210 10.5541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1458 8.6107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5102 8.9614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8284 7.4012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4736 13.0937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6907 12.2442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5402 12.4614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3306 13.9574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6394 9.7474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9435 8.9250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7659 9.2290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3614 7.8084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 83 1 0 0 0 0 2 22 1 0 0 0 0 2 39 1 0 0 0 0 3 35 1 0 0 0 0 3 37 1 0 0 0 0 4 22 2 0 0 0 0 27 5 1 1 0 0 0 5 79 1 0 0 0 0 6 32 2 0 0 0 0 7 37 2 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 25 1 0 0 0 0 10 32 1 0 0 0 0 11 28 2 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 45 1 0 0 0 0 13 17 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 18 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 19 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 20 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 21 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 21 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 23 28 1 0 0 0 0 23 31 2 0 0 0 0 24 25 1 0 0 0 0 24 28 1 0 0 0 0 24 30 2 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 26 31 1 0 0 0 0 27 34 1 0 0 0 0 27 37 1 0 0 0 0 29 32 1 0 0 0 0 29 35 1 0 0 0 0 30 33 1 0 0 0 0 30 38 1 0 0 0 0 31 66 1 0 0 0 0 33 36 2 0 0 0 0 33 40 1 0 0 0 0 34 43 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 36 41 1 0 0 0 0 38 44 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 39 40 2 0 0 0 0 39 42 1 0 0 0 0 40 73 1 0 0 0 0 41 42 2 0 0 0 0 41 74 1 0 0 0 0 42 75 1 0 0 0 0 43 76 1 0 0 0 0 43 77 1 0 0 0 0 43 78 1 0 0 0 0 44 80 1 0 0 0 0 44 81 1 0 0 0 0 44 82 1 0 0 0 0 M END $$$$ DR0882 Ferrum metallicum -OEChem-05042004012D 1 0 0 0 0 0 0 0 0999 V2000 2.0000 0.0000 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 M END $$$$ DR0883 Isavuconazole -OEChem-05042004272D 48 51 0 1 0 0 0 0 0999 V2000 5.5116 -0.8588 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9521 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -5.3181 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 -1.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.4521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 0.5425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7026 -3.4466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1808 -2.7885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7144 5.3181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.9521 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 -0.9521 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7320 -1.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 0.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5116 -2.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -0.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0875 1.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6808 -3.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0820 1.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4997 2.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4888 2.6820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9064 3.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9010 3.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3077 4.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2070 -1.5535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5716 -2.5509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 0.0849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4220 -1.4151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.1421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.7621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6405 -1.4389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7974 -0.1805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.5721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 -4.2209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4464 1.2668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8831 2.4081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1054 2.7468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5420 3.8881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 22 1 0 0 0 0 2 16 1 0 0 0 0 3 19 1 0 0 0 0 10 4 1 1 0 0 0 4 38 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 21 1 0 0 0 0 6 15 2 0 0 0 0 6 18 1 0 0 0 0 7 25 2 0 0 0 0 8 21 2 0 0 0 0 8 25 1 0 0 0 0 9 31 3 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 1 0 0 0 11 15 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 16 20 1 0 0 0 0 17 19 2 0 0 0 0 17 39 1 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 19 23 1 0 0 0 0 20 23 2 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 44 1 0 0 0 0 26 28 1 0 0 0 0 26 45 1 0 0 0 0 27 29 2 0 0 0 0 27 46 1 0 0 0 0 28 30 2 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 30 31 1 0 0 0 0 M END $$$$ DR0884 Isavuconazonium -OEChem-05042004272D 86 90 0 1 0 0 0 0 0999 V2000 5.5116 -0.7146 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8079 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -5.1739 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 -1.8079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5820 -1.6262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1643 -2.3307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7466 -3.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3454 -4.0533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.3079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1808 -2.6443 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7026 -3.3024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 0.6866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9833 -0.6082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3845 0.4099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7144 5.4623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9222 -4.6532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8079 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 -0.8079 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7320 -1.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5116 -1.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1753 -2.5398 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6808 -3.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 0.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 0.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7631 -3.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0875 1.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0820 1.9126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4997 2.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5765 -1.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4888 2.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9064 3.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9010 3.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9778 -0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3955 0.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5656 -1.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1588 -2.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3077 4.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5601 -1.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9668 -0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3791 0.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3399 -3.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9277 -4.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5100 -5.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2070 -1.4094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5716 -2.4068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 0.2290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.8448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4220 -1.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.9979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6405 -1.2947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8108 -2.0382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 -4.0767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.6179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7974 -0.0363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.4279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2615 -3.7132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1275 -3.8504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2646 -2.9844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4464 1.4110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8831 2.5523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1054 2.8910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5420 4.0322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8971 0.5653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0311 0.7024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8939 -0.1636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6448 -1.8795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 -2.6722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9245 -1.7097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5834 -0.2298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6312 1.0808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3704 -5.0296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0986 -5.3538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1744 -4.0868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0084 -5.8267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8744 -5.9638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0116 -5.0978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 31 1 0 0 0 0 2 23 1 0 0 0 0 3 28 1 0 0 0 0 17 4 1 1 0 0 0 4 58 1 0 0 0 0 5 26 1 0 0 0 0 5 37 1 0 0 0 0 6 37 2 0 0 0 0 7 44 1 0 0 0 0 7 49 1 0 0 0 0 8 49 2 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 9 25 1 0 0 0 0 10 25 2 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 27 2 0 0 0 0 12 22 2 0 0 0 0 12 30 1 0 0 0 0 13 37 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 41 1 0 0 0 0 14 48 2 0 0 0 0 15 45 3 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 16 83 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 1 0 0 0 18 22 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 23 29 1 0 0 0 0 24 28 2 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 26 33 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 28 32 1 0 0 0 0 29 32 2 0 0 0 0 29 63 1 0 0 0 0 30 31 2 0 0 0 0 30 34 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 38 1 0 0 0 0 35 69 1 0 0 0 0 36 39 2 0 0 0 0 36 70 1 0 0 0 0 38 40 2 0 0 0 0 38 71 1 0 0 0 0 39 40 1 0 0 0 0 39 72 1 0 0 0 0 40 45 1 0 0 0 0 41 43 2 0 0 0 0 42 73 1 0 0 0 0 42 74 1 0 0 0 0 42 75 1 0 0 0 0 43 44 1 0 0 0 0 43 46 1 0 0 0 0 44 76 1 0 0 0 0 44 77 1 0 0 0 0 46 47 2 0 0 0 0 46 78 1 0 0 0 0 47 48 1 0 0 0 0 47 79 1 0 0 0 0 48 80 1 0 0 0 0 49 50 1 0 0 0 0 50 81 1 0 0 0 0 50 82 1 0 0 0 0 51 84 1 0 0 0 0 51 85 1 0 0 0 0 51 86 1 0 0 0 0 M CHG 1 10 1 M END $$$$ DR0885 Isoflurane -OEChem-05042004082D 12 11 0 1 0 0 0 0 0999 V2000 3.7320 1.1830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.5490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.1830 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8660 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 9 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 M END $$$$ DR0886 Isoniazid -OEChem-05042004082D 17 17 0 0 0 0 0 0 0999 V2000 2.0000 1.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 3 9 2 0 0 0 0 3 10 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 M END $$$$ DR0887 ICI-46399 -OEChem-05042004082D 32 32 0 1 0 0 0 0 0999 V2000 3.4030 1.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.6550 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1350 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 0.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 1.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6210 3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3810 3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5571 1.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 1.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1771 2.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 29 1 0 0 0 0 2 13 1 0 0 0 0 2 31 1 0 0 0 0 3 15 1 0 0 0 0 3 32 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 14 2 0 0 0 0 12 28 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 M END $$$$ DR0888 Isosorbide dinitrate -OEChem-05042004262D 24 25 0 1 0 0 0 0 0999 V2000 3.9563 0.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8536 -0.8012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 -1.7566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1642 1.7588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3601 -2.9155 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4534 2.9155 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.8106 1.2207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -1.9645 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1427 1.9650 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.9074 -0.4965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9074 0.5035 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9563 -0.8055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8536 0.8083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3685 0.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4372 0.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9084 -1.3465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9084 1.3535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3439 -0.9025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4661 0.9045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9078 0.4184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9078 -0.4113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8980 -0.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8980 0.4183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 3 9 1 0 0 0 0 13 3 1 1 0 0 0 4 10 1 0 0 0 0 14 4 1 6 0 0 0 5 9 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 10 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 1 0 0 0 12 14 1 0 0 0 0 12 18 1 1 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 M CHG 4 5 -1 7 -1 9 1 10 1 M END $$$$ DR0889 Isosorbide mononitrate -OEChem-05042004032D 22 23 0 1 0 0 0 0 0999 V2000 3.9563 -1.3270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8536 0.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 1.2421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1642 -2.2732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3601 2.4011 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 0.7069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 1.4500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.9074 -0.0180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9074 -1.0180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9563 0.2910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8536 -1.3227 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3685 -0.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4372 -0.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9084 0.8320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9084 -1.8680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3439 0.3880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4661 -1.4189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9078 -0.1031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9078 -0.9328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8980 -0.9327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8980 -0.1032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7709 -2.4011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 8 1 0 0 0 0 2 13 1 0 0 0 0 3 7 1 0 0 0 0 10 3 1 1 0 0 0 11 4 1 6 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 6 0 0 0 9 11 1 0 0 0 0 9 15 1 6 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 M CHG 2 5 -1 7 1 M END $$$$ DR0890 Isotretinoin -OEChem-05042004162D 50 50 0 0 0 0 0 0 0999 V2000 9.0622 3.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 2.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 3.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 3.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 -3.7023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 -4.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -4.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -4.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 -4.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 -3.7023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 -1.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -1.4070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -2.2540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 -2.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -1.7731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 1.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5560 0.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 4.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 3.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5991 3.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 50 1 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 2 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 18 2 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 M END $$$$ DR0891 Isradipine -OEChem-05042004082D 48 50 0 1 0 0 0 0 0999 V2000 3.7320 0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 -1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -1.0053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -2.6147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 1.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 1.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 2.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 -0.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 0.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 24 1 0 0 0 0 2 19 1 0 0 0 0 2 27 1 0 0 0 0 3 16 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 19 2 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 29 1 0 0 0 0 7 15 2 0 0 0 0 8 21 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 14 2 0 0 0 0 11 19 1 0 0 0 0 12 15 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 17 22 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M END $$$$ DR0892 Istradefylline -OEChem-05042004172D 52 54 0 0 0 0 0 0 0999 V2000 4.5981 2.7320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4939 -1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 -0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 1.5368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.0727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 2.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4939 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9939 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9939 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9939 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4939 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9939 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9939 -2.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9939 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.8506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.1603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 2.2070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 2.2070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3103 2.2947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9136 3.0766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1317 2.6799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 -1.2310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 -2.3049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3039 1.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.6951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1839 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19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 26 2 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 M END $$$$ DR0893 Itopride -OEChem-05042004082D 52 53 0 0 0 0 0 0 0999 V2000 8.9282 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 22 1 0 0 0 0 2 25 1 0 0 0 0 3 23 1 0 0 0 0 3 26 1 0 0 0 0 4 17 2 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 6 37 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 2 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 21 24 2 0 0 0 0 21 45 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M END $$$$ DR0894 HSR-803 -OEChem-05042003552D 54 54 0 0 0 0 0 0 0999 V2000 11.7341 5.7869 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 8.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 1.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 11.0369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 5.5369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 10.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 7.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 9.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 6.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 8.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 6.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 8.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 7.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 8.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 11.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 11.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 3.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 3.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 2.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 2.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 2.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5432 9.4543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9417 10.1446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2531 10.1195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8546 9.4293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7890 7.1195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3905 6.4293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 5.9169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 8.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1360 6.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 9.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 5.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5072 11.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7341 11.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8872 12.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7751 12.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 11.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1551 11.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 3.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 3.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 2.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 3.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6910 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3110 1.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7341 5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 54 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 23 1 0 0 0 0 3 26 1 0 0 0 0 4 24 1 0 0 0 0 4 27 1 0 0 0 0 5 18 2 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 7 38 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 2 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 23 1 0 0 0 0 21 45 1 0 0 0 0 22 25 2 0 0 0 0 22 46 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 M END $$$$ DR0895 Itraconazole -OEChem-05042004262D 87 93 0 1 0 0 0 0 0999 V2000 3.4403 -2.1397 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1724 -5.1397 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1724 -1.1397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8633 -0.1887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6403 1.0985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9599 2.6009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4446 2.3346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3467 2.9526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4782 -0.7796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1509 4.1887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 0.2149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7689 4.1887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4599 5.1397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1724 -1.1397 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4814 -0.1887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6724 0.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1877 1.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6525 3.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1388 1.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6035 3.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2213 -1.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1724 -2.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4324 0.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4935 2.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2977 3.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3063 -2.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0384 -2.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2856 1.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7504 2.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5914 1.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0409 2.5925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5056 4.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3345 0.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7993 2.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1998 3.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9919 2.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4567 4.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3063 -3.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0384 -3.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7200 3.8796 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1724 -4.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9599 3.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4631 4.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 0.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4599 5.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9279 2.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4142 4.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9198 -0.6271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0872 0.8599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2575 0.8599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6991 1.2837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4788 1.1180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5662 3.9267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0328 3.3344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2250 1.3605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7584 1.9528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0921 4.0034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3125 4.1692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7327 -1.8304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5124 -1.9962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5187 -0.4936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0520 0.0987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5753 -2.3297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7463 0.6325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8793 3.3011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9120 1.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0449 4.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2056 0.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3386 2.8005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4527 2.4866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5856 5.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7694 -3.9497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5753 -3.9497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 -1.5539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2592 3.4648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7542 5.0962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9746 4.9305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5402 1.2281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0955 5.6413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3215 2.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0568 2.2950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5344 3.0304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.2226 3.6501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.0038 4.0482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.6058 4.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 43 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 5 24 1 0 0 0 0 5 31 1 0 0 0 0 6 44 2 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 25 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 9 41 1 0 0 0 0 10 36 1 0 0 0 0 10 44 1 0 0 0 0 10 47 1 0 0 0 0 11 46 2 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 12 44 1 0 0 0 0 13 41 2 0 0 0 0 13 46 1 0 0 0 0 14 47 2 0 0 0 0 15 22 1 1 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 1 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 21 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 32 2 0 0 0 0 26 33 1 0 0 0 0 27 39 1 0 0 0 0 28 40 2 0 0 0 0 28 65 1 0 0 0 0 29 34 1 0 0 0 0 29 66 1 0 0 0 0 30 35 2 0 0 0 0 30 67 1 0 0 0 0 31 34 2 0 0 0 0 31 35 1 0 0 0 0 32 37 1 0 0 0 0 32 68 1 0 0 0 0 33 38 2 0 0 0 0 33 69 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 72 1 0 0 0 0 38 73 1 0 0 0 0 39 43 2 0 0 0 0 39 74 1 0 0 0 0 40 43 1 0 0 0 0 40 75 1 0 0 0 0 41 76 1 0 0 0 0 42 45 1 0 0 0 0 42 48 1 0 0 0 0 42 77 1 0 0 0 0 45 49 1 0 0 0 0 45 78 1 0 0 0 0 45 79 1 0 0 0 0 46 80 1 0 0 0 0 47 81 1 0 0 0 0 48 82 1 0 0 0 0 48 83 1 0 0 0 0 48 84 1 0 0 0 0 49 85 1 0 0 0 0 49 86 1 0 0 0 0 49 87 1 0 0 0 0 M END $$$$ DR0897 Ivabradine hydrochloride -OEChem-05042004052D 72 74 0 1 0 0 0 0 0999 V2000 6.7198 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8560 6.0143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3697 4.0814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7792 10.7422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8235 8.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8235 10.0836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9688 7.3274 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.9688 9.0594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4688 6.4613 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7277 5.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4954 6.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7522 5.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9688 7.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5300 6.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4688 8.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0436 4.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4688 8.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8214 5.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0783 4.7871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9688 9.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4688 6.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4027 8.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3776 7.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4027 9.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1594 8.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3776 10.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1594 9.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0534 8.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0534 10.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9594 8.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9594 9.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5992 6.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6265 3.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8197 7.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8197 11.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0908 6.9528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8853 4.8872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3271 5.6453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0764 7.9379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3862 7.5394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3708 7.0584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5764 8.8040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8862 8.4054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2029 3.9270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3611 7.5828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0514 7.9813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0764 9.6700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3862 9.2714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9318 6.1513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 5.9244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0057 6.7713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7982 8.0205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4027 7.5384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1086 7.3773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8623 7.5494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8623 10.5695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1086 10.7415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0462 7.4048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0462 10.7140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1984 7.1400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4400 7.5800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.8215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0273 2.9557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7858 2.5157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2257 3.2742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1997 7.0376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8173 6.4153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4397 7.0329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4397 11.0859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8173 11.7035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1997 11.0812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7198 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 72 1 0 0 0 0 2 18 1 0 0 0 0 2 32 1 0 0 0 0 3 19 1 0 0 0 0 3 33 1 0 0 0 0 4 24 2 0 0 0 0 5 30 1 0 0 0 0 5 34 1 0 0 0 0 6 31 1 0 0 0 0 6 35 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 21 1 0 0 0 0 8 20 1 0 0 0 0 8 22 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 1 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 16 2 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 18 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 19 1 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 2 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 28 58 1 0 0 0 0 29 31 1 0 0 0 0 29 59 1 0 0 0 0 30 31 2 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 M END $$$$ DR0898 Ivacaftor -OEChem-05042003582D 57 59 0 0 0 0 0 0 0999 V2000 8.9962 2.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9962 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9962 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2282 0.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2282 2.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -2.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3991 -0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3762 -2.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -3.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6162 -2.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9962 -2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6162 -1.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9962 -0.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9962 -0.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3762 -1.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9962 -2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9042 1.3681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1312 2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2842 2.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6913 0.2290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5382 0.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7651 0.8490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7651 2.5810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9182 2.8080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6913 1.9610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5932 1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4592 2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -1.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 0.5596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -2.7496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.2621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.9279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 51 1 0 0 0 0 2 20 2 0 0 0 0 3 22 2 0 0 0 0 4 11 1 0 0 0 0 4 20 1 0 0 0 0 4 50 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 5 53 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 30 1 0 0 0 0 11 19 2 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 19 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 22 23 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 52 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 54 1 0 0 0 0 27 29 1 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 M END $$$$ DR0899 Ivermectin -OEChem-05042004232D 136142 0 1 0 0 0 0 0999 V2000 14.5590 -2.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7656 -1.7329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1572 1.2414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8710 5.5421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9247 5.0186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2291 5.5233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0395 1.5909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.2021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.7021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.2021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.2021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.2021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.7979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.2021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6895 -1.3502 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.3523 -2.9504 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.2762 -2.5678 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.6134 -0.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8200 -0.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4067 -1.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0267 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9723 -1.1242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1028 -0.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2218 -3.9419 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9683 4.0196 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3510 3.0957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5896 4.8556 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.0696 -3.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0484 -1.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0152 -4.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6234 4.7276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9769 4.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2979 -4.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7422 2.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3815 2.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0220 3.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9605 5.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2550 -0.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8846 -5.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3681 3.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1245 0.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.7021 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.0129 3.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2006 1.6936 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3767 3.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.7021 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8671 1.7021 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8671 0.7021 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 0.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9940 2.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.2021 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9905 0.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2768 2.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.7021 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 0.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2021 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 0.7021 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 3.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.7021 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5369 2.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0267 -3.4679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8490 -2.3305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0705 -0.5487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2803 -0.4447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4113 -0.5452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1063 0.1912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9980 -1.7628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6930 -1.0264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8120 0.5752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8613 -1.9669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9686 0.4726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4834 -0.1598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7299 -3.5645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6763 2.3104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9539 5.6236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6921 -3.6684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5614 -3.5540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4470 -2.6846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5913 -1.9257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3815 -2.0298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6065 -4.7371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3014 -4.0007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3828 5.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0607 -3.7518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7251 -4.5618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5352 -4.8974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6121 2.3683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7889 5.7396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3473 5.0521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7181 -1.2081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2699 -5.4612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8037 -6.1568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4993 -5.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3818 5.4375 0.0000 H 0 0 0 0 0 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30 84 1 0 0 0 0 31 36 1 0 0 0 0 31 85 1 0 0 0 0 32 37 1 0 0 0 0 32 40 2 0 0 0 0 33 86 1 0 0 0 0 33 87 1 0 0 0 0 33 88 1 0 0 0 0 35 36 2 0 0 0 0 35 89 1 0 0 0 0 36 43 1 0 0 0 0 37 90 1 0 0 0 0 37 91 1 0 0 0 0 38 41 2 0 0 0 0 38 92 1 0 0 0 0 39 93 1 0 0 0 0 39 94 1 0 0 0 0 39 95 1 0 0 0 0 40 45 1 0 0 0 0 40 97 1 0 0 0 0 41 42 1 0 0 0 0 41 52 1 0 0 0 0 42 44 1 0 0 0 0 42 98 1 0 0 0 0 43 99 1 0 0 0 0 43100 1 0 0 0 0 43101 1 0 0 0 0 44 50 1 0 0 0 0 44 53 1 1 0 0 0 44103 1 0 0 0 0 45 50 2 0 0 0 0 45104 1 0 0 0 0 46 49 1 0 0 0 0 46105 1 0 0 0 0 47 48 1 0 0 0 0 47 51 1 0 0 0 0 47106 1 0 0 0 0 48 49 1 0 0 0 0 48107 1 0 0 0 0 49108 1 0 0 0 0 49109 1 0 0 0 0 50110 1 0 0 0 0 51 58 1 6 0 0 0 51111 1 0 0 0 0 52112 1 0 0 0 0 52113 1 0 0 0 0 52114 1 0 0 0 0 53115 1 0 0 0 0 53116 1 0 0 0 0 53117 1 0 0 0 0 54 55 1 0 0 0 0 54118 1 0 0 0 0 55 56 1 0 0 0 0 55119 1 0 0 0 0 55120 1 0 0 0 0 56 57 1 0 0 0 0 56121 1 0 0 0 0 57 59 1 0 0 0 0 57122 1 0 0 0 0 58123 1 0 0 0 0 58124 1 0 0 0 0 58125 1 0 0 0 0 59 60 1 6 0 0 0 59126 1 0 0 0 0 60127 1 0 0 0 0 60128 1 0 0 0 0 60129 1 0 0 0 0 61130 1 0 0 0 0 61131 1 0 0 0 0 61132 1 0 0 0 0 62134 1 0 0 0 0 62135 1 0 0 0 0 62136 1 0 0 0 0 M END $$$$ DR0900 Ixabepilone -OEChem-05042004242D 77 79 0 1 0 0 0 0 0999 V2000 10.1990 -3.3344 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0034 2.6999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8070 3.6994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7994 1.0609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9154 -1.8232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3637 -0.1502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6224 -2.9703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1371 2.1994 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0032 1.6994 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2711 1.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0032 0.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2711 2.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4051 2.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3637 -0.1502 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4051 3.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5391 3.6994 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6730 3.1994 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6730 2.1994 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7544 -1.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 0.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5391 4.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 1.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 0.2676 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6907 -0.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6566 -0.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5969 1.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1525 -1.8693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2247 0.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7247 -0.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7469 -1.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1375 -2.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1119 -2.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2784 -3.7251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0534 -4.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8532 1.6993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8726 1.2245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6696 1.2245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3619 0.1938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5939 0.8877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5811 3.2364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7342 3.0094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9611 2.1625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 2.3071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1930 1.6168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0215 -0.6672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0157 3.0918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6171 3.7820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0760 4.0094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1361 2.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1885 2.5439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1264 0.4226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1591 4.6994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5391 5.3194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9191 4.6994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9914 0.8547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0918 -0.7589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6907 -1.2184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3596 1.2439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1697 1.5795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8342 2.3896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6574 -1.4961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7793 -2.3644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6476 -2.2424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2248 1.1464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6047 0.5265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2247 -0.0936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1878 -0.0296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4147 -0.8766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2617 -0.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1201 -0.6975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8070 4.3194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4141 0.9800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5798 -1.9315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4493 -4.5599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9139 -5.3035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6575 -4.8390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 18 3 1 1 0 0 0 3 72 1 0 0 0 0 24 4 1 1 0 0 0 4 73 1 0 0 0 0 5 23 2 0 0 0 0 6 26 2 0 0 0 0 7 15 1 0 0 0 0 7 26 1 0 0 0 0 7 52 1 0 0 0 0 8 32 1 0 0 0 0 8 34 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 6 0 0 0 10 12 1 0 0 0 0 10 36 1 6 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 16 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 20 1 1 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 1 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 19 23 1 0 0 0 0 19 27 1 1 0 0 0 19 51 1 0 0 0 0 20 28 1 0 0 0 0 20 31 2 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 29 1 0 0 0 0 21 30 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 32 1 0 0 0 0 31 71 1 0 0 0 0 32 33 2 0 0 0 0 33 74 1 0 0 0 0 34 35 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 M END $$$$ DR0901 Ixazomib -OEChem-05042004022D 42 42 0 1 0 0 0 0 0999 V2000 2.0000 -2.3100 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.3100 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.1900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9282 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.1900 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 1.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 2.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 20 1 0 0 0 0 3 23 1 0 0 0 0 3 38 1 0 0 0 0 4 23 1 0 0 0 0 4 39 1 0 0 0 0 5 14 2 0 0 0 0 6 16 2 0 0 0 0 11 7 1 6 0 0 0 7 14 1 0 0 0 0 7 34 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 23 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 19 40 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 M END $$$$ DR0902 Kappadione -OEChem-05042004292D 33 30 0 0 0 0 0 0 0999 V2000 2.8660 -2.5000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 4.3660 -3.3660 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 4.0000 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 4.3660 3.3660 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.3660 -3.3660 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3660 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.3660 3.3660 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3660 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 2 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 2 0 0 0 0 7 17 1 0 0 0 0 8 19 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 21 2 0 0 0 0 16 19 1 0 0 0 0 16 22 2 0 0 0 0 17 18 2 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 19 20 2 0 0 0 0 20 26 1 0 0 0 0 21 24 1 0 0 0 0 21 27 1 0 0 0 0 22 25 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 23 30 1 0 0 0 0 23 31 1 0 0 0 0 24 25 2 0 0 0 0 24 32 1 0 0 0 0 25 33 1 0 0 0 0 M CHG 8 3 1 4 1 5 1 6 1 9 -1 10 -1 12 -1 13 -1 M END $$$$ DR0903 Ketamine -OEChem-05042004082D 32 33 0 1 0 0 0 0 0999 V2000 5.6114 -0.8192 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 0.7308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1352 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 -0.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4981 0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4378 0.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3244 1.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 0.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2038 0.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0905 2.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0302 1.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.7429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.0526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.2178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.5275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.6101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.6101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.5275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.2178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3397 1.3414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7418 1.7045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 1.3508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6120 0.7308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 0.1108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7864 0.5963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9828 2.7458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5051 2.1917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 M END $$$$ DR0904 Ketazolam -OEChem-05042004062D 43 46 0 1 0 0 0 0 0999 V2000 2.0000 -0.9019 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2878 -1.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0481 0.0728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3155 2.8596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2826 0.2019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8816 1.9587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3816 -0.2320 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4807 0.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8183 -1.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5051 1.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2582 1.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1522 -0.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8816 1.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7281 -0.5183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1439 -1.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0824 -1.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2676 1.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8211 -0.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2522 -1.9592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4478 2.8596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7304 -0.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4986 0.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0653 -2.8596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2577 -1.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6889 -2.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6916 -2.7106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0637 0.9078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8917 1.6616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8731 -1.1211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5960 -1.7581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1367 2.1052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5521 -0.4249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8705 -2.0055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0064 3.1287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1788 3.4182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8892 2.5906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9069 0.9816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4472 -2.8109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0166 -3.4777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6834 -2.9084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6395 -1.7633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9579 -3.3440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 -3.2229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 7 1 0 0 0 0 2 15 1 0 0 0 0 3 12 2 0 0 0 0 4 13 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 18 2 0 0 0 0 9 19 1 0 0 0 0 10 13 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 14 21 2 0 0 0 0 14 29 1 0 0 0 0 15 16 2 0 0 0 0 15 23 1 0 0 0 0 16 30 1 0 0 0 0 17 22 2 0 0 0 0 17 31 1 0 0 0 0 18 24 1 0 0 0 0 18 32 1 0 0 0 0 19 25 2 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 M END $$$$ DR0905 Ketobemidone -OEChem-05042004292D 41 41 0 0 0 0 0 0 0999 V2000 2.7117 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2106 7.9708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9484 6.7215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 4.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6709 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6709 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 6.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0369 6.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0369 6.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2427 6.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1293 7.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 7.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0087 7.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8954 8.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8351 8.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4589 6.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0603 5.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 5.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 6.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0603 4.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4589 4.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 4.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 4.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4543 6.7740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1446 6.3754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9169 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1569 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3503 5.8102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5467 7.9596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 8.1620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 8.3890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.5420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7877 9.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 8.4469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4234 7.1201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7117 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 2 11 2 0 0 0 0 3 17 1 0 0 0 0 3 40 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 16 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 17 1 0 0 0 0 14 33 1 0 0 0 0 15 18 2 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 M END $$$$ DR0906 Ketoconazole -OEChem-05042004082D 64 68 0 1 0 0 0 0 0999 V2000 3.4403 -1.6897 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1724 -4.6897 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1724 -0.6897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8633 0.2613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6403 1.5485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0409 3.0425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4446 2.7846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3467 3.4026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4782 -0.3296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1724 -0.6897 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4814 0.2613 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6724 0.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2213 -0.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1724 -1.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4324 0.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6525 3.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1877 2.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6035 4.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1388 2.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4935 2.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3063 -2.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0384 -2.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5914 1.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2977 3.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2856 1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7504 3.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3345 1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7993 2.8356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3063 -3.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0384 -3.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1724 -3.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 1.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5056 4.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9198 -0.1771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0872 1.3098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2575 1.3098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7327 -1.3805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5124 -1.5462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5187 -0.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0520 0.5487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5662 4.3767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0328 3.7843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6991 1.7337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4788 1.5680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0921 4.4534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3125 4.6191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2250 1.8105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7584 2.4028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5753 -1.8797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7463 1.0825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8793 3.7511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1196 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 -1.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2056 0.5819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3386 3.2505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7694 -3.4997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5753 -3.4997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5402 1.6781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1121 4.5608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6345 5.2962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8992 4.8186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 34 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 16 1 0 0 0 0 5 24 1 0 0 0 0 6 25 2 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 25 1 0 0 0 0 9 14 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 29 2 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 32 1 0 0 0 0 23 33 2 0 0 0 0 23 52 1 0 0 0 0 24 30 2 0 0 0 0 24 31 1 0 0 0 0 25 36 1 0 0 0 0 26 30 1 0 0 0 0 26 53 1 0 0 0 0 27 31 2 0 0 0 0 27 54 1 0 0 0 0 28 35 2 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 32 34 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 M END $$$$ DR0907 Ketoprofen -OEChem-05042004082D 33 34 0 1 0 0 0 0 0999 V2000 2.0000 -2.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4400 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7320 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.4031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 33 1 0 0 0 0 2 12 2 0 0 0 0 3 13 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 4 20 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 28 1 0 0 0 0 16 18 2 0 0 0 0 16 29 1 0 0 0 0 17 19 2 0 0 0 0 17 30 1 0 0 0 0 18 19 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M END $$$$ DR0908 Ketorolac -OEChem-05042004082D 32 34 0 1 0 0 0 0 0999 V2000 8.4299 2.2496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7836 2.7876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6036 -2.2151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1945 -0.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1407 1.0928 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7244 0.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1407 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1945 0.7881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2435 -0.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2435 1.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6557 0.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4514 2.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9344 -1.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9563 -1.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 -0.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 -2.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -1.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -2.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7532 1.1890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1852 -0.1266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1852 0.7028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8897 -1.0836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6781 -0.8259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0519 1.6868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0357 0.2881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6225 2.8389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4788 -0.3471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0621 -3.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8942 -0.6839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4775 -3.4285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3936 -2.2246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 27 1 0 0 0 0 2 12 2 0 0 0 0 3 13 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 28 1 0 0 0 0 16 18 2 0 0 0 0 16 29 1 0 0 0 0 17 19 2 0 0 0 0 17 30 1 0 0 0 0 18 19 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M END $$$$ DR0909 Labetalol -OEChem-05042004082D 48 49 0 1 0 0 0 0 0999 V2000 6.8671 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 4.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5600 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7331 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0010 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -5.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3437 -2.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9451 -1.4774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 0.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 -0.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -2.9523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5210 -3.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6910 -1.5231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3110 -2.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -5.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 4.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 41 1 0 0 0 0 2 20 1 0 0 0 0 2 46 1 0 0 0 0 3 24 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 28 1 0 0 0 0 5 24 1 0 0 0 0 5 47 1 0 0 0 0 5 48 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 15 19 2 0 0 0 0 15 38 1 0 0 0 0 16 21 1 0 0 0 0 16 39 1 0 0 0 0 17 22 2 0 0 0 0 17 40 1 0 0 0 0 18 20 2 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 M END $$$$ DR0910 Lacidipine -OEChem-05042004172D 66 67 0 0 0 0 0 0 0999 V2000 8.9282 -2.1230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.8770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.1230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.3770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.6230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 4.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2942 2.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -4.1600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -3.0861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -3.0861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -4.1600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.9970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 1.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 3.3400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 4.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 4.4139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8312 4.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9842 4.7800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7573 3.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7573 2.2010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6042 1.9740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8312 2.8210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -3.0154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 -3.7056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.1481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.1481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 -4.1600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -3.0861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.5861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.6599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 29 1 0 0 0 0 2 17 1 0 0 0 0 2 30 1 0 0 0 0 3 24 1 0 0 0 0 3 31 1 0 0 0 0 4 16 2 0 0 0 0 5 17 2 0 0 0 0 6 31 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 34 1 0 0 0 0 9 12 2 0 0 0 0 9 16 1 0 0 0 0 10 13 2 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 14 22 1 0 0 0 0 15 21 1 0 0 0 0 15 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 21 23 2 0 0 0 0 21 44 1 0 0 0 0 22 25 2 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 31 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 32 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 33 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 M END $$$$ DR0911 Lacosamide -OEChem-05042004002D 36 36 0 1 0 0 0 0 0999 V2000 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 18 1 0 0 0 0 2 8 2 0 0 0 0 3 11 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 25 1 0 0 0 0 6 5 1 6 0 0 0 5 11 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 13 15 2 0 0 0 0 13 27 1 0 0 0 0 14 17 2 0 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 M END $$$$ DR0912 Lamivudine -OEChem-05042004222D 26 27 0 1 0 0 0 0 0999 V2000 2.3660 -1.8123 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -0.8613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5471 -3.5349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.2265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0570 -0.8613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.8123 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9538 -2.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4184 0.0080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7470 -0.3244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4906 -1.1135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9784 -1.7154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 -2.9681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3845 -2.1754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.5365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9115 -4.0365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.0365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 4.0365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 24 1 0 0 0 0 4 13 2 0 0 0 0 8 5 1 1 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 13 1 0 0 0 0 6 15 2 0 0 0 0 7 15 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 1 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 14 2 0 0 0 0 12 22 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 M END $$$$ DR0913 Lamotrigine -OEChem-05042004082D 23 24 0 0 0 0 0 0 0999 V2000 6.0010 1.1550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.1550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 13 1 0 0 0 0 3 6 2 0 0 0 0 3 9 1 0 0 0 0 4 12 1 0 0 0 0 4 16 2 0 0 0 0 5 12 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 16 1 0 0 0 0 7 16 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 M END $$$$ DR0914 ONO-1101 -OEChem-05042003532D 75 77 0 1 0 0 0 0 0999 V2000 3.8442 -7.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -6.9961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 -5.1597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6090 8.3403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 0.8403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 2.8403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1448 7.3403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 -5.1597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8769 7.3403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0109 5.8403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2788 3.8403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9487 -6.6597 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0352 -6.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 -6.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -8.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0739 -8.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8769 8.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7429 6.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7429 8.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6090 7.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0109 6.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 -4.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1448 5.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 -3.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1448 4.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2788 2.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4128 2.3403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5468 -3.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4128 1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 -2.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 -0.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 -1.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4128 -1.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 -0.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4128 -0.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4687 -6.9974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3452 -5.7160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5336 -5.8886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0268 -6.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4253 -6.0521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -7.8252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -8.6721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -8.8991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -8.9692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2028 -9.4467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6804 -8.7114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6649 8.9229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2663 8.2326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3444 6.3653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1415 6.3653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1415 9.3152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3444 9.3152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8210 6.7577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2195 7.4480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9328 5.9229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5343 5.2326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3569 3.7577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7554 4.4479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4687 -3.0771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0702 -3.7674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4909 2.2577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8894 2.9480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4128 2.9603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7588 -3.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1574 -3.0520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5478 5.5303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7419 4.1503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6249 0.7577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0234 1.4480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1438 -1.9697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9497 -1.9697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1438 -0.3497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9497 -0.3497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 3.4603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 23 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 30 1 0 0 0 0 5 32 1 0 0 0 0 28 6 1 1 0 0 0 6 75 1 0 0 0 0 7 22 2 0 0 0 0 8 23 2 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 22 1 0 0 0 0 10 22 1 0 0 0 0 10 24 1 0 0 0 0 10 67 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 68 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 1 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 20 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 21 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 29 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 30 1 0 0 0 0 28 64 1 0 0 0 0 29 31 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 32 35 2 0 0 0 0 32 36 1 0 0 0 0 33 35 1 0 0 0 0 33 71 1 0 0 0 0 34 36 2 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 36 74 1 0 0 0 0 M END $$$$ DR0915 Lansoprazole -OEChem-05042004082D 39 41 0 1 0 0 0 0 0999 V2000 6.2619 1.4680 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 11.7619 -2.8621 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.1279 -1.4961 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.3959 -2.4961 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -1.1300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 2.3341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 2.2728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.6633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 1.4680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 0.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 1.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -1.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 0.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 1.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -1.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2619 -1.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 0.3900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 -0.0086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 2.8621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2249 -0.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4519 -1.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2988 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3819 0.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5719 2.0050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.2780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3445 -0.9180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6542 -0.5195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 25 1 0 0 0 0 5 16 1 0 0 0 0 5 24 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 28 1 0 0 0 0 8 13 2 0 0 0 0 8 15 1 0 0 0 0 9 11 2 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 20 2 0 0 0 0 16 19 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 22 1 0 0 0 0 18 32 1 0 0 0 0 19 21 2 0 0 0 0 19 33 1 0 0 0 0 20 23 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 M END $$$$ DR0917 Lapatinib ditosylate -OEChem-05042004322D 104108 0 0 0 0 0 0 0999 V2000 15.2550 1.5776 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7854 1.4799 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.9075 14.8784 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 9.7492 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 19.5675 0.0277 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.9728 4.6376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8718 1.8867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6989 1.0732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9985 2.5576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9075 15.8784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 10.7492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9075 14.8784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9075 14.8784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 9.7492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4030 9.7492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5934 3.4116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5578 4.5975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5693 7.6667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4754 6.1112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1866 2.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1921 2.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5879 3.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9946 4.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0773 5.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9433 6.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6754 6.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4946 5.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8093 5.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1638 6.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6754 7.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3786 0.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9433 7.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5693 5.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8093 7.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4179 4.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4754 7.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4064 3.0876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2897 4.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1383 3.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2666 2.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1499 4.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8702 3.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7304 2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7189 1.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6022 3.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5791 1.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4624 2.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4508 1.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9075 13.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 8.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9075 11.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0415 13.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 8.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7736 13.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 8.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0415 12.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 7.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7736 12.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 7.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9075 10.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1434 1.8795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7882 2.3480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2354 3.0120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5905 2.5435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5446 2.8976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1895 3.3661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2289 3.9132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8780 5.3605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8093 5.0121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0348 6.6453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4064 7.4421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8122 0.8186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1264 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9450 0.3142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8093 8.2521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0173 4.2937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0111 7.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8659 2.7838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2969 5.1974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6904 4.3712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2742 3.5178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4772 3.5270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1784 1.2338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6093 3.6474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0028 2.8213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9841 1.2014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5046 13.6884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 8.5592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3105 13.6884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 8.5592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5046 12.0684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.9392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3105 12.0684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 6.9392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2875 10.8784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9075 10.2584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5275 10.8784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 5.7492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.1292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0230 5.7492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4445 16.1884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9399 11.0592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 2 7 2 0 0 0 0 2 8 2 0 0 0 0 2 21 1 0 0 0 0 2 31 1 0 0 0 0 3 10 1 0 0 0 0 3 12 2 0 0 0 0 3 13 2 0 0 0 0 3 49 1 0 0 0 0 4 11 1 0 0 0 0 4 14 2 0 0 0 0 4 15 2 0 0 0 0 4 50 1 0 0 0 0 5 46 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 9 39 1 0 0 0 0 9 42 1 0 0 0 0 10103 1 0 0 0 0 11104 1 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 16 69 1 0 0 0 0 17 33 1 0 0 0 0 17 35 1 0 0 0 0 17 78 1 0 0 0 0 18 30 1 0 0 0 0 18 36 2 0 0 0 0 19 33 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 22 23 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 23 27 2 0 0 0 0 24 25 1 0 0 0 0 24 29 2 0 0 0 0 25 28 2 0 0 0 0 25 32 1 0 0 0 0 26 28 1 0 0 0 0 26 30 2 0 0 0 0 26 33 1 0 0 0 0 27 29 1 0 0 0 0 27 70 1 0 0 0 0 28 71 1 0 0 0 0 29 72 1 0 0 0 0 30 34 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 32 34 2 0 0 0 0 32 73 1 0 0 0 0 34 77 1 0 0 0 0 35 37 2 0 0 0 0 35 38 1 0 0 0 0 36 79 1 0 0 0 0 37 40 1 0 0 0 0 37 80 1 0 0 0 0 38 41 2 0 0 0 0 38 81 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 82 1 0 0 0 0 42 43 1 0 0 0 0 42 83 1 0 0 0 0 42 84 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 44 46 1 0 0 0 0 44 85 1 0 0 0 0 45 47 2 0 0 0 0 45 86 1 0 0 0 0 46 48 2 0 0 0 0 47 48 1 0 0 0 0 47 87 1 0 0 0 0 48 88 1 0 0 0 0 49 53 2 0 0 0 0 49 55 1 0 0 0 0 50 54 2 0 0 0 0 50 56 1 0 0 0 0 51 57 2 0 0 0 0 51 59 1 0 0 0 0 51 61 1 0 0 0 0 52 58 2 0 0 0 0 52 60 1 0 0 0 0 52 62 1 0 0 0 0 53 57 1 0 0 0 0 53 89 1 0 0 0 0 54 58 1 0 0 0 0 54 90 1 0 0 0 0 55 59 2 0 0 0 0 55 91 1 0 0 0 0 56 60 2 0 0 0 0 56 92 1 0 0 0 0 57 93 1 0 0 0 0 58 94 1 0 0 0 0 59 95 1 0 0 0 0 60 96 1 0 0 0 0 61 97 1 0 0 0 0 61 98 1 0 0 0 0 61 99 1 0 0 0 0 62100 1 0 0 0 0 62101 1 0 0 0 0 62102 1 0 0 0 0 M END $$$$ DR0918 TV-5600 -OEChem-05042004192D 42 44 0 0 0 0 0 0 0999 V2000 2.9176 1.7846 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6535 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0521 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2860 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8201 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4401 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5932 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3991 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3991 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 10 1 0 0 0 0 2 39 1 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 13 20 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 18 2 0 0 0 0 14 28 1 0 0 0 0 15 19 2 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 23 1 0 0 0 0 21 37 1 0 0 0 0 22 24 2 0 0 0 0 22 38 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END $$$$ DR0919 Lefamulin -OEChem-05042004022D 80 83 0 1 0 0 0 0 0999 V2000 4.6854 1.4293 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2349 -1.1778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5811 -3.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4600 -4.2835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7181 -0.2834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6523 3.1801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6199 4.8548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0415 -4.3226 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1755 -3.8226 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1755 -2.8226 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0123 -4.2182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0415 -2.3226 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9075 -3.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8323 -5.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7513 -2.0341 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9075 -2.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4385 -4.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6176 -3.4522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8436 -5.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4948 -2.4836 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7174 -1.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2248 -2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4957 -5.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0415 -1.3227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4862 -2.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1036 -1.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7183 -0.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7209 -0.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2020 0.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1690 2.2857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6525 3.1611 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1692 2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1361 4.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6528 3.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1363 3.9984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4394 -3.3976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6302 -4.2691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5784 -2.0126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1196 -4.4053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5181 -3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8314 -5.9145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4488 -5.3605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1319 -2.0068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5181 -2.9303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1196 -2.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0867 -3.0467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2540 -5.5893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9723 -6.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2062 -1.5116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4738 -1.3228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4171 -1.9231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6354 -2.3202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0325 -3.1019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9530 -5.3934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7954 -5.6364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0384 -4.7939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6615 -1.3227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0415 -0.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4215 -1.3227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5672 -2.9678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1009 -2.2721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4053 -1.7384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7183 -1.7712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7358 -4.3206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0983 -0.2745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1062 -0.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7195 0.9434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7347 0.1465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7889 2.2975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9522 3.7038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5907 2.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2884 1.6583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7146 4.2405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0168 4.6259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1704 3.5125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1855 2.7156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4360 4.5412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9520 3.7228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9196 5.3975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.8430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 30 1 1 6 0 0 0 15 2 1 6 0 0 0 2 27 1 0 0 0 0 18 3 1 1 0 0 0 3 64 1 0 0 0 0 4 17 2 0 0 0 0 5 27 2 0 0 0 0 31 6 1 1 0 0 0 6 78 1 0 0 0 0 35 7 1 1 0 0 0 7 79 1 0 0 0 0 7 80 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 1 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 36 1 6 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 22 1 1 0 0 0 11 18 1 0 0 0 0 11 23 1 6 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 12 24 1 6 0 0 0 12 38 1 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 19 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 21 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 6 0 0 0 20 26 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 28 2 0 0 0 0 26 63 1 0 0 0 0 27 29 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 69 1 0 0 0 0 31 33 1 0 0 0 0 31 70 1 0 0 0 0 32 34 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 35 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 34 35 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 35 77 1 0 0 0 0 M END $$$$ DR0921 Leflunomide -OEChem-05042004082D 28 29 0 0 0 0 0 0 0999 V2000 4.6261 4.0194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6261 3.0194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6261 3.0194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -4.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -0.9806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -0.9806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -4.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -3.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -3.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0291 0.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2231 0.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -1.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0291 1.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2231 1.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1588 -2.8768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 -2.1697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -2.5678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -3.3490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 4 7 1 0 0 0 0 4 16 1 0 0 0 0 5 15 2 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 22 1 0 0 0 0 7 18 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 16 19 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 19 28 1 0 0 0 0 M END $$$$ DR0923 Lenvatinib mesylate -OEChem-05042003532D 58 60 0 0 0 0 0 0 0999 V2000 6.0437 7.6744 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9879 10.7226 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.6705 5.2046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3465 4.6546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8540 11.2226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4879 11.5886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4879 9.8566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5192 6.7146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7872 6.6945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3580 1.5853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3909 6.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9009 5.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3908 6.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6590 6.2046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9270 6.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0553 6.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9386 5.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2067 5.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 6.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0784 4.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3580 3.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2641 3.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2641 2.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1219 10.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5444 6.8253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4306 4.9604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3804 4.9714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9759 6.0309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4914 6.8479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5120 7.3345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7800 7.3145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4791 4.8808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6546 6.4683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0856 4.0547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7998 3.4529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7998 1.7871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2460 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3291 4.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8119 10.7595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5850 9.9126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4319 9.6857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3909 10.9126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 7 1 0 0 0 0 2 8 2 0 0 0 0 2 9 2 0 0 0 0 2 35 1 0 0 0 0 3 17 2 0 0 0 0 4 21 1 0 0 0 0 4 25 1 0 0 0 0 5 30 1 0 0 0 0 5 34 1 0 0 0 0 6 33 2 0 0 0 0 7 58 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 10 41 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 42 1 0 0 0 0 12 26 2 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 43 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 31 1 0 0 0 0 26 29 1 0 0 0 0 27 28 2 0 0 0 0 27 46 1 0 0 0 0 28 30 1 0 0 0 0 28 33 1 0 0 0 0 29 30 2 0 0 0 0 29 47 1 0 0 0 0 31 32 2 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 34 50 1 0 0 0 0 34 51 1 0 0 0 0 34 52 1 0 0 0 0 35 55 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 M END $$$$ DR0924 TJN-324 -OEChem-05042004252D 86 89 0 1 0 0 0 0 0999 V2000 9.7942 -1.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -1.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 3.3100 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 14.9904 1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.6900 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 12.3923 -2.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 2.3100 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.9282 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.6900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.4282 -1.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -1.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -1.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8554 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8913 -1.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1182 -2.0930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9651 -1.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9651 -0.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7382 0.7130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8913 0.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -2.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 -3.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9893 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8144 -3.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4344 -2.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9893 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1664 -1.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5464 -0.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 23 1 0 0 0 0 2 23 2 0 0 0 0 3 34 1 0 0 0 0 3 45 1 0 0 0 0 4 34 2 0 0 0 0 5 9 1 0 0 0 0 6 9 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 19 1 0 0 0 0 8 24 1 0 0 0 0 8 26 1 0 0 0 0 8 63 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 52 1 0 0 0 0 15 18 1 0 0 0 0 15 22 1 0 0 0 0 15 25 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 18 23 1 0 0 0 0 18 24 2 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 20 27 2 0 0 0 0 20 29 1 0 0 0 0 21 28 2 0 0 0 0 21 30 1 0 0 0 0 22 26 2 0 0 0 0 22 34 1 0 0 0 0 24 31 1 0 0 0 0 25 32 2 0 0 0 0 25 33 1 0 0 0 0 26 35 1 0 0 0 0 27 37 1 0 0 0 0 27 64 1 0 0 0 0 28 38 1 0 0 0 0 28 65 1 0 0 0 0 29 39 2 0 0 0 0 29 66 1 0 0 0 0 30 40 2 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 36 1 0 0 0 0 32 71 1 0 0 0 0 33 41 2 0 0 0 0 33 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 36 44 2 0 0 0 0 37 42 2 0 0 0 0 37 76 1 0 0 0 0 38 43 2 0 0 0 0 38 77 1 0 0 0 0 39 42 1 0 0 0 0 39 78 1 0 0 0 0 40 43 1 0 0 0 0 40 79 1 0 0 0 0 41 44 1 0 0 0 0 41 80 1 0 0 0 0 42 81 1 0 0 0 0 43 82 1 0 0 0 0 44 83 1 0 0 0 0 45 84 1 0 0 0 0 45 85 1 0 0 0 0 45 86 1 0 0 0 0 M CHG 2 5 -1 9 1 M END $$$$ DR0926 Lesinurad -OEChem-05042004182D 38 41 0 0 0 0 0 0 0999 V2000 8.5472 -1.9424 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.0270 -1.9424 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 -2.9716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1249 -1.3243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7871 -1.6636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2871 -3.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2871 -3.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7871 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2871 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2871 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7871 1.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6531 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9210 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6531 -0.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7871 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9210 -0.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5470 1.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5470 -0.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4531 0.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4531 -0.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9781 -2.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5961 -2.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2839 -2.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3328 -2.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3860 2.1759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8697 2.9904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3947 3.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1794 3.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7045 2.9904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3841 1.1464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3841 -0.4736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5399 1.9910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5399 -1.3182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9888 1.1693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9888 -0.4965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9928 -3.1589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7724 -2.9932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 21 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 3 38 1 0 0 0 0 4 24 2 0 0 0 0 5 15 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 21 2 0 0 0 0 7 22 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 13 16 1 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 16 2 0 0 0 0 16 31 1 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 18 20 1 0 0 0 0 18 33 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 M END $$$$ DR0928 Letermovir -OEChem-05042004132D 69 73 0 1 0 0 0 0 0999 V2000 2.9176 1.9396 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -0.0950 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.4962 -1.4610 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4962 0.2710 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 -2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 1.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.9050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.9050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.9050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5321 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4603 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8656 -0.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6626 -0.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1860 2.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 1.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3422 0.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7407 1.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6626 2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8656 2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8781 -2.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2766 -1.9873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.7496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 1.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4592 3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.9279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.7379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -3.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 -2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 4.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2651 3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2631 -3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9121 -3.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1521 -3.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7703 1.8681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9972 2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1503 2.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 39 1 0 0 0 0 3 39 1 0 0 0 0 4 39 1 0 0 0 0 5 25 1 0 0 0 0 5 40 1 0 0 0 0 6 28 1 0 0 0 0 6 63 1 0 0 0 0 7 28 2 0 0 0 0 8 36 1 0 0 0 0 8 41 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 21 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 23 1 0 0 0 0 12 16 2 0 0 0 0 12 22 1 0 0 0 0 13 17 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 18 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 1 0 0 0 15 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 20 28 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 25 2 0 0 0 0 21 27 1 0 0 0 0 22 26 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 31 2 0 0 0 0 24 53 1 0 0 0 0 25 34 1 0 0 0 0 26 32 2 0 0 0 0 27 33 2 0 0 0 0 27 54 1 0 0 0 0 29 36 1 0 0 0 0 29 55 1 0 0 0 0 30 37 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 33 35 1 0 0 0 0 33 39 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 36 38 2 0 0 0 0 37 38 1 0 0 0 0 37 61 1 0 0 0 0 38 62 1 0 0 0 0 40 64 1 0 0 0 0 40 65 1 0 0 0 0 40 66 1 0 0 0 0 41 67 1 0 0 0 0 41 68 1 0 0 0 0 41 69 1 0 0 0 0 M END $$$$ DR0929 Letrozole -OEChem-05042004082D 33 35 0 0 0 0 0 0 0999 V2000 3.5827 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 1.3433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.9524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4782 2.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9118 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0457 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8517 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7778 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9389 3.1594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0457 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5837 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8517 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 2.0216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 20 2 0 0 0 0 3 13 2 0 0 0 0 3 20 1 0 0 0 0 4 21 3 0 0 0 0 5 22 3 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 9 24 1 0 0 0 0 10 15 1 0 0 0 0 10 25 1 0 0 0 0 11 16 2 0 0 0 0 11 26 1 0 0 0 0 12 17 2 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 18 2 0 0 0 0 14 29 1 0 0 0 0 15 19 2 0 0 0 0 15 30 1 0 0 0 0 16 18 1 0 0 0 0 16 31 1 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 33 1 0 0 0 0 M END $$$$ DR0931 Levamlodipine -OEChem-05042004312D 53 54 0 1 0 0 0 0 0999 V2000 8.1810 2.9836 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7050 2.0760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.1074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.7977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -1.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -0.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.6074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.2977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 0.7731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 1.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 15 1 0 0 0 0 2 24 1 0 0 0 0 3 16 1 0 0 0 0 3 25 1 0 0 0 0 4 18 1 0 0 0 0 4 27 1 0 0 0 0 5 16 2 0 0 0 0 6 18 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 30 1 0 0 0 0 8 26 1 0 0 0 0 8 52 1 0 0 0 0 8 53 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 1 0 0 0 9 29 1 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 14 19 1 0 0 0 0 14 20 2 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 21 23 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 26 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 28 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 M END $$$$ DR0932 Levobetaxolol -OEChem-05042004222D 51 52 0 1 0 0 0 0 0999 V2000 3.3660 -3.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 1.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 3.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 4.6830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -5.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -4.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.1830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9641 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 5.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 6.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 4.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0989 -5.1565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 -5.9710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8923 -6.7936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1077 -6.7936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 -5.9710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2880 -3.7344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8894 -4.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1540 -2.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7554 -2.9247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4441 -2.8996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8426 -2.2093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1762 3.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5747 3.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2932 5.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 4.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3101 1.6004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7087 2.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 -1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4501 6.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 6.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2101 6.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3862 4.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2331 4.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0062 5.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 15 1 0 0 0 0 2 18 1 0 0 0 0 12 3 1 1 0 0 0 3 51 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 37 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 21 1 0 0 0 0 16 41 1 0 0 0 0 17 22 2 0 0 0 0 17 42 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 M END $$$$ DR0933 Levobunolol -OEChem-05042004082D 46 47 0 1 0 0 0 0 0999 V2000 5.4641 0.1657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2125 4.2003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.8343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3343 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1301 2.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -4.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -2.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 3.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8195 0.6613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6177 0.6520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.2517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.9420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3392 1.0612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7410 1.7510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.1443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7410 2.5804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3392 3.2702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.1443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.3712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -4.5103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -4.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -3.8903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -2.1583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -1.9313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 -2.7783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.2483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.3557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.9757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.4543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 10 2 1 1 0 0 0 2 46 1 0 0 0 0 3 18 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 28 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 12 2 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 17 1 0 0 0 0 10 29 1 0 0 0 0 11 18 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 2 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 19 21 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 M END $$$$ DR0934 Levobupivacaine -OEChem-05042004302D 49 50 0 1 0 0 0 0 0999 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 3.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 3.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 2.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 2.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 6 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 41 1 0 0 0 0 18 21 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 M END $$$$ DR0936 Levocarnitine -OEChem-05042003522D 26 25 0 1 0 0 0 0 0999 V2000 4.5981 -0.7780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7220 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2220 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7320 0.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2220 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 -0.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 1.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.6440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.1969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.1969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.8149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 1.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 1.6249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 0.7780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -0.9540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -1.1810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -0.3340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.1969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.1969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 1 0 0 0 1 26 1 0 0 0 0 2 11 1 0 0 0 0 3 11 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 M CHG 2 2 -1 4 1 M END $$$$ DR0937 Levocetirizine -OEChem-05042003572D 52 54 0 1 0 0 0 0 0999 V2000 2.0000 -5.0600 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -2.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -2.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.0226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.0226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.8574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.5477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.3574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 15 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 3 52 1 0 0 0 0 4 27 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 11 5 1 6 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 1 0 0 0 0 16 41 1 0 0 0 0 17 21 2 0 0 0 0 17 42 1 0 0 0 0 18 22 1 0 0 0 0 18 43 1 0 0 0 0 19 23 2 0 0 0 0 19 44 1 0 0 0 0 20 24 2 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 22 25 2 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 M END $$$$ DR0939 Levodopa -OEChem-05042004222D 25 25 0 1 0 0 0 0 0999 V2000 2.5369 -2.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 1.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 0.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 23 1 0 0 0 0 2 12 1 0 0 0 0 2 24 1 0 0 0 0 3 14 1 0 0 0 0 3 25 1 0 0 0 0 4 12 2 0 0 0 0 7 5 1 1 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 13 2 0 0 0 0 10 19 1 0 0 0 0 11 14 2 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 M END $$$$ DR0940 Levomefolic acid -OEChem-05042003552D 58 60 0 1 0 0 0 0 0999 V2000 4.2690 0.2598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1196 -1.2810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5875 -0.2944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7273 1.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5759 -3.2944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8439 -3.2877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 1.2251 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.0290 3.2944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 1.7323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.2598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.7598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9914 0.2156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 3.2598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 1.7390 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9350 2.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7991 1.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0174 0.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5312 1.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5273 0.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3991 1.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8555 -0.2877 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2593 0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8516 -1.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3914 -0.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2632 1.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1234 -0.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7157 -1.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7234 0.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7118 -2.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9314 1.1190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5459 2.6745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 3.3643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3988 0.7622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1958 0.7591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0218 3.9144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3974 0.2323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0102 -0.3948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6374 0.2180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6694 2.3523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9892 -0.0790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4015 2.3456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8579 0.3323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2414 -1.1777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6373 -1.8695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3890 -0.8944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8013 1.5302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9938 0.8356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3259 -1.9011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9300 -1.2093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 3.8798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.9498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1256 0.0135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5735 -3.9144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 30 2 0 0 0 0 3 32 1 0 0 0 0 3 57 1 0 0 0 0 4 32 2 0 0 0 0 5 33 1 0 0 0 0 5 58 1 0 0 0 0 6 33 2 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 39 1 0 0 0 0 9 16 1 0 0 0 0 9 21 1 0 0 0 0 9 43 1 0 0 0 0 10 18 1 0 0 0 0 10 22 2 0 0 0 0 11 20 1 0 0 0 0 11 22 1 0 0 0 0 11 44 1 0 0 0 0 25 12 1 6 0 0 0 12 30 1 0 0 0 0 12 52 1 0 0 0 0 13 22 1 0 0 0 0 13 55 1 0 0 0 0 13 56 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 6 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 23 28 1 0 0 0 0 23 45 1 0 0 0 0 24 29 2 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 32 1 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 31 33 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 M END $$$$ DR0941 NCI-C50000 -OEChem-05042003582D 31 31 0 1 0 0 0 0 0999 V2000 2.5369 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4450 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 1 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 6 0 0 0 2 12 1 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 1 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 M END $$$$ DR0942 Levomepromazine -OEChem-05042004282D 47 49 0 1 0 0 0 0 0999 V2000 4.6660 -2.9827 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -0.9585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 2.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.5173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6660 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0680 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -2.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0641 -1.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2766 -0.0903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8781 0.5999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4106 1.4097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0121 2.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6240 0.5543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 -0.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2440 -0.5196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -0.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -0.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5540 3.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3140 3.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7580 2.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 1.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3780 0.9804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -2.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7562 -1.9933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6022 -1.7631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3720 -0.9171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 19 1 0 0 0 0 2 23 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 6 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 13 32 1 0 0 0 0 14 20 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 21 2 0 0 0 0 17 40 1 0 0 0 0 18 22 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 M END $$$$ DR0944 Levomethadyl acetate hydrochloride -OEChem-05042004082D 59 59 0 1 0 0 0 0 0999 V2000 3.3825 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7280 5.2540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2280 6.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5223 5.8192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2280 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2280 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2280 6.1200 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2884 6.4620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2280 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2280 7.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7280 6.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1147 7.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3620 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0941 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0941 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3620 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7280 6.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5826 6.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6959 4.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3620 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0941 8.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0941 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3620 8.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7280 5.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2280 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2280 9.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2280 4.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8026 5.6690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3357 6.7306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9180 5.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 5.8514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8357 7.5966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1454 7.1981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7253 7.5545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0070 8.0574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5041 7.3392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8251 4.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6310 7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6310 4.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8251 7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7280 6.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3480 6.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7280 7.6060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7947 6.7438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.3733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3706 5.5786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0853 4.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 4.2239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3065 4.9421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8251 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6310 8.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6310 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8251 8.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2280 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2280 9.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6911 4.0779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5380 3.8510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7650 4.6979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3825 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 59 1 0 0 0 0 7 2 1 6 0 0 0 2 24 1 0 0 0 0 3 24 2 0 0 0 0 8 4 1 1 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 20 1 0 0 0 0 13 37 1 0 0 0 0 14 21 1 0 0 0 0 14 38 1 0 0 0 0 15 22 2 0 0 0 0 15 39 1 0 0 0 0 16 23 2 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 25 2 0 0 0 0 20 50 1 0 0 0 0 21 26 2 0 0 0 0 21 51 1 0 0 0 0 22 25 1 0 0 0 0 22 52 1 0 0 0 0 23 26 1 0 0 0 0 23 53 1 0 0 0 0 24 27 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 M END $$$$ DR0945 Levomilnacipran -OEChem-05042004262D 40 41 0 1 0 0 0 0 0999 V2000 4.5981 1.5070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 2.3730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0070 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9641 0.8730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4641 0.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5630 1.0335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5718 -0.6036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0467 0.2190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7520 2.4556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3535 1.7654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 2.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.9819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.9819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.5756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.8854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.6130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.5299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.9561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -2.0300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 7 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 6 0 0 0 5 6 1 0 0 0 0 5 7 1 6 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 10 14 1 0 0 0 0 10 24 1 0 0 0 0 11 15 2 0 0 0 0 11 25 1 0 0 0 0 12 17 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 18 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 16 2 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 M END $$$$ DR0946 Levonorgestrel -OEChem-05042003552D 51 54 0 1 0 0 0 0 0999 V2000 8.0319 1.8849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.6286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -0.3714 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -0.8714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -0.3714 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 0.9333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 1.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -0.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -0.8783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9229 0.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -1.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -1.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 2.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 1.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9594 2.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.2167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -1.2908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 0.0536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.6035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.6035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.2431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -0.9854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 1.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 0.5209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7674 -0.0284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.2862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.5433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -2.4934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -1.7974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0037 1.5209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6051 2.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -2.9167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -2.9136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 0.1524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 0.1678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8371 2.6655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9901 2.4386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2171 1.5916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4476 2.3449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -0.2569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -0.9435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.0896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4616 2.4696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 1 0 0 0 1 47 1 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 1 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 24 1 6 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 25 1 1 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 6 0 0 0 7 12 1 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 33 1 1 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 18 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 21 2 0 0 0 0 17 20 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 23 3 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 23 51 1 0 0 0 0 M END $$$$ DR0948 Levothyroxine sodium -OEChem-05042004012D 35 35 0 1 0 0 0 0 0999 V2000 6.0010 1.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -5.0000 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 4.2690 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2690 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 6 16 1 0 0 0 0 6 20 1 0 0 0 0 7 19 1 0 0 0 0 8 19 2 0 0 0 0 9 25 1 0 0 0 0 9 35 1 0 0 0 0 12 10 1 1 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 19 1 0 0 0 0 12 28 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 18 1 0 0 0 0 14 29 1 0 0 0 0 15 17 2 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 21 33 1 0 0 0 0 22 23 2 0 0 0 0 22 34 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 M CHG 2 5 1 7 -1 M END $$$$ DR0949 Levoverbenone -OEChem-05042004302D 25 26 0 1 0 0 0 0 0999 V2000 4.9802 -1.9068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3952 -0.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5353 0.9242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7941 -0.0417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2719 1.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5685 0.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8952 -0.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 0.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0151 -0.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8442 -0.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1842 1.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3153 1.7452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0141 -0.8628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9541 2.4392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8850 1.9988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4321 -1.2090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5852 -1.4359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3582 -0.5890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2192 -0.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9922 0.7771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8392 1.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4268 -0.5603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6956 1.7828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5659 1.8896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6728 1.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 6 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 1 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 M END $$$$ DR0950 L-glutamine -OEChem-05042004212D 20 19 0 1 0 0 0 0 0999 V2000 6.0010 1.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 -0.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 0.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 0.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 -0.5477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 20 1 0 0 0 0 2 9 2 0 0 0 0 3 10 2 0 0 0 0 7 4 1 6 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 M END $$$$ DR0951 ML-3000 -OEChem-05042003552D 49 52 0 0 0 0 0 0 0999 V2000 2.0000 0.1264 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6389 -3.3279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9260 -2.1689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5388 -0.3736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0687 0.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4851 -0.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4851 0.9312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5388 0.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5878 -0.6826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5878 0.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8777 -0.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8777 0.7142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 -1.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 1.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9479 2.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3006 2.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9479 -2.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6389 3.5807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9916 3.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6607 3.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2340 -1.2452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0224 -0.9875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0224 1.2404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2340 1.4981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5133 -0.9630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3793 -0.8258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2421 0.0402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2421 0.2126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3793 1.0786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5133 1.2158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7313 -1.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8971 -2.1222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5544 2.5007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8858 1.6336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 -1.2765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 1.5294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0537 4.0414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3852 3.1744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 -1.2765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 1.5294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4691 4.3783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0537 -3.7886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 19 1 0 0 0 0 2 49 1 0 0 0 0 3 19 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 2 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 16 1 0 0 0 0 14 19 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 40 1 0 0 0 0 18 23 2 0 0 0 0 18 41 1 0 0 0 0 20 24 1 0 0 0 0 20 42 1 0 0 0 0 21 25 2 0 0 0 0 21 43 1 0 0 0 0 22 26 2 0 0 0 0 22 44 1 0 0 0 0 23 26 1 0 0 0 0 23 45 1 0 0 0 0 24 27 2 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 M END $$$$ DR0953 Lidocaine -OEChem-05042004072D 39 39 0 0 0 0 0 0 0999 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 24 1 0 0 0 0 4 8 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 11 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 12 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 17 2 0 0 0 0 13 31 1 0 0 0 0 14 17 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 M END $$$$ DR0957 Lidoflazine -OEChem-05042004082D 71 74 0 0 0 0 0 0 0999 V2000 5.4641 5.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 5.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 3 18 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 6 18 1 0 0 0 0 6 23 1 0 0 0 0 6 58 1 0 0 0 0 7 10 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 11 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 12 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 51 1 0 0 0 0 15 18 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 19 2 0 0 0 0 16 21 1 0 0 0 0 17 20 2 0 0 0 0 17 22 1 0 0 0 0 19 24 1 0 0 0 0 19 54 1 0 0 0 0 20 25 1 0 0 0 0 20 55 1 0 0 0 0 21 26 2 0 0 0 0 21 56 1 0 0 0 0 22 27 2 0 0 0 0 22 57 1 0 0 0 0 23 30 2 0 0 0 0 23 31 1 0 0 0 0 24 28 2 0 0 0 0 24 59 1 0 0 0 0 25 29 2 0 0 0 0 25 60 1 0 0 0 0 26 28 1 0 0 0 0 26 61 1 0 0 0 0 27 29 1 0 0 0 0 27 62 1 0 0 0 0 30 32 1 0 0 0 0 30 34 1 0 0 0 0 31 33 2 0 0 0 0 31 35 1 0 0 0 0 32 36 2 0 0 0 0 32 63 1 0 0 0 0 33 36 1 0 0 0 0 33 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 36 71 1 0 0 0 0 M END $$$$ DR0958 DUP-996 -OEChem-05042004082D 51 55 0 0 0 0 0 0 0999 V2000 6.4690 -0.3595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8854 -1.1642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3870 4.0158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0366 2.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8854 0.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9392 0.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6954 1.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5780 1.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4690 -0.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9392 -0.8595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0731 0.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5926 2.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7309 1.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0731 -1.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1960 -2.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2071 0.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2071 -0.8595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6798 2.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8471 1.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4026 2.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7675 2.9276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5282 -2.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1745 -2.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5770 3.4294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2998 3.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9204 3.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8388 -3.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4852 -3.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8174 -4.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9662 0.4739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2917 1.2015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1978 1.4102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 1.9945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0731 1.2605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0731 -1.9795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6702 0.4505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6702 -1.1695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1775 2.0711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8244 0.8408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9686 2.3596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 3.2177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9215 -2.7312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5886 -1.8595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0110 3.6825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4521 1.7016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8020 3.9710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9431 4.0785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4248 -4.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0919 -3.3993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0100 -4.6051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 15 1 0 0 0 0 3 24 2 0 0 0 0 3 26 1 0 0 0 0 4 25 2 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 13 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 10 14 2 0 0 0 0 11 16 1 0 0 0 0 11 35 1 0 0 0 0 12 18 2 0 0 0 0 12 20 1 0 0 0 0 13 19 2 0 0 0 0 13 21 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 24 1 0 0 0 0 18 39 1 0 0 0 0 19 25 1 0 0 0 0 19 40 1 0 0 0 0 20 26 2 0 0 0 0 20 41 1 0 0 0 0 21 27 2 0 0 0 0 21 42 1 0 0 0 0 22 28 1 0 0 0 0 22 43 1 0 0 0 0 23 29 2 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 30 2 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 M END $$$$ DR0959 Liothyronine -OEChem-05042004212D 35 36 0 1 0 0 0 0 0999 V2000 6.0010 1.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 21 1 0 0 0 0 4 14 1 0 0 0 0 4 18 1 0 0 0 0 5 17 1 0 0 0 0 5 34 1 0 0 0 0 6 17 2 0 0 0 0 7 23 1 0 0 0 0 7 35 1 0 0 0 0 10 8 1 1 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 17 1 0 0 0 0 10 26 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 12 27 1 0 0 0 0 13 15 2 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 31 1 0 0 0 0 20 22 2 0 0 0 0 20 32 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 33 1 0 0 0 0 M END $$$$ DR0960 Liotrix -OEChem-05042004272D 70 70 0 1 0 0 0 0 0999 V2000 11.7341 6.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 6.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 6.1900 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 6.1900 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 13.4662 7.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 10.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 7.1900 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 0.0000 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 0.5369 0.1900 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 10.0021 7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 7.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.0021 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 1.1900 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.2690 1.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4662 9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 9.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 3.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 3.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0021 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.6900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2690 4.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 7.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 7.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 8.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6002 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 7.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 9.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6002 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 8.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2141 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6127 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 2.6074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8796 3.2977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4050 4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 4.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 8.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 6.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 6.5700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 9.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4662 9.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 9.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 32 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 5 44 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 0 0 0 0 10 30 1 0 0 0 0 10 38 1 0 0 0 0 11 33 1 0 0 0 0 11 39 1 0 0 0 0 12 36 1 0 0 0 0 13 36 2 0 0 0 0 14 37 1 0 0 0 0 15 37 2 0 0 0 0 16 48 1 0 0 0 0 16 69 1 0 0 0 0 17 49 1 0 0 0 0 17 70 1 0 0 0 0 22 18 1 1 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 24 19 1 1 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 36 1 0 0 0 0 22 54 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 37 1 0 0 0 0 24 55 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 32 1 0 0 0 0 26 56 1 0 0 0 0 27 31 2 0 0 0 0 27 57 1 0 0 0 0 28 35 1 0 0 0 0 28 58 1 0 0 0 0 29 34 2 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 38 40 2 0 0 0 0 38 41 1 0 0 0 0 39 42 2 0 0 0 0 39 43 1 0 0 0 0 40 45 1 0 0 0 0 40 64 1 0 0 0 0 41 44 2 0 0 0 0 41 65 1 0 0 0 0 42 46 1 0 0 0 0 42 66 1 0 0 0 0 43 47 2 0 0 0 0 43 67 1 0 0 0 0 44 48 1 0 0 0 0 45 48 2 0 0 0 0 46 49 2 0 0 0 0 47 49 1 0 0 0 0 47 68 1 0 0 0 0 M CHG 4 8 1 9 1 12 -1 14 -1 M END $$$$ DR0962 Liraglutide -OEChem-05042003582D 531536 0 1 0 0 0 0 0999 V2000 8.6201 -12.7784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 -10.1803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 -15.3765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1200 -8.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6201 -7.5822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1200 -4.9842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6200 -17.9745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6200 -5.8502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6200 -9.3142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3162 -14.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1200 -6.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6200 -9.3143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1200 -10.1803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 -20.5726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5842 -12.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8521 -15.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7181 -16.9483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7803 3.5517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9143 7.0517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5842 -5.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6200 -23.1707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3162 2.5517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9143 8.0517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7181 -1.9483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1822 11.0517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5123 12.5517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5124 2.5517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0482 11.5517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1822 -0.9483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5124 11.5517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.6463 1.0517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.6463 16.0517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8521 8.5517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6200 -26.6348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0483 -3.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 -25.7688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.6463 17.0517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0482 20.5517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3784 20.0517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.9764 15.5517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5123 20.5517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1104 17.0517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0482 21.5517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4502 25.0517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1822 22.0517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5841 24.5517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9861 22.0517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3880 24.5517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3880 26.5517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1200 26.5517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7899 22.0517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6200 -11.0464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1200 -13.6444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1200 -6.7162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6201 -9.3143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6200 -7.5822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6200 -16.2424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1200 -6.7162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5902 -8.9483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.6200 -7.5822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1200 -18.8405 0.0000 N 0 0 0 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0 235238 1 0 0 0 0 235239 1 0 0 0 0 235476 1 0 0 0 0 236478 1 0 0 0 0 236479 1 0 0 0 0 239243 1 0 0 0 0 239483 1 0 0 0 0 239484 1 0 0 0 0 240490 1 0 0 0 0 240491 1 0 0 0 0 240492 1 0 0 0 0 241242 1 0 0 0 0 241244 1 0 0 0 0 241493 1 0 0 0 0 243245 2 0 0 0 0 243246 1 0 0 0 0 244247 1 0 0 0 0 244495 1 0 0 0 0 245249 1 0 0 0 0 245500 1 0 0 0 0 246250 2 0 0 0 0 246501 1 0 0 0 0 247502 1 0 0 0 0 247503 1 0 0 0 0 247504 1 0 0 0 0 248251 1 0 0 0 0 249252 2 0 0 0 0 249505 1 0 0 0 0 250252 1 0 0 0 0 250506 1 0 0 0 0 251508 1 0 0 0 0 251509 1 0 0 0 0 252510 1 0 0 0 0 253254 1 0 0 0 0 253255 1 0 0 0 0 253511 1 0 0 0 0 255256 1 0 0 0 0 255513 1 0 0 0 0 255514 1 0 0 0 0 256260 1 0 0 0 0 256516 1 0 0 0 0 256517 1 0 0 0 0 257258 1 0 0 0 0 258259 1 0 0 0 0 258518 1 0 0 0 0 259520 1 0 0 0 0 259521 1 0 0 0 0 259522 1 0 0 0 0 261262 1 0 0 0 0 261263 1 0 0 0 0 261523 1 0 0 0 0 263264 1 0 0 0 0 263524 1 0 0 0 0 263525 1 0 0 0 0 264265 2 0 0 0 0 265530 1 0 0 0 0 266531 1 0 0 0 0 M END $$$$ DR0963 Lisdexamfetamine -OEChem-05042003532D 44 44 0 1 0 0 0 0 0999 V2000 6.0010 -0.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 4.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -5.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 1.5477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 0.8574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 2.3323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 3.0226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 -1.4774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 -2.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 3.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 2.3574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 -2.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4450 -1.5231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 3.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 4.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -5.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 7 2 1 1 0 0 0 2 11 1 0 0 0 0 2 30 1 0 0 0 0 6 3 1 6 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 4 14 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 11 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 13 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 14 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 16 18 2 0 0 0 0 16 39 1 0 0 0 0 17 19 2 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 M END $$$$ DR0964 CT-1501R -OEChem-05042004142D 40 41 0 1 0 0 0 0 0999 V2000 2.5369 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4114 0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4114 -0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4651 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9950 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7220 1.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0230 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6150 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9791 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2191 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3113 1.5626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9146 2.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1327 1.9479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14 1 1 6 0 0 0 1 40 1 0 0 0 0 2 13 2 0 0 0 0 3 16 2 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 19 1 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 6 20 1 0 0 0 0 7 15 1 0 0 0 0 7 18 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 14 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 14 17 1 0 0 0 0 14 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 M END $$$$ DR0965 Lisuride -OEChem-05042004042D 51 54 0 1 0 0 0 0 0999 V2000 5.4641 2.6286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2719 0.6217 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.6038 1.1253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2599 -3.5685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.6219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2558 -0.4198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3898 -0.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1219 -0.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4718 0.6286 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3739 1.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1219 -1.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3898 -1.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2558 -2.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4798 -0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2719 -3.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1436 1.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7398 -2.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4798 -2.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3739 -3.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4718 -3.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 2.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7282 3.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 2.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 4.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9952 -0.0005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7324 -1.0275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3339 -0.3372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4706 1.2486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7748 1.6223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9766 1.6254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9465 -0.7292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4474 0.5711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6841 1.4154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8399 1.6521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3576 -2.6465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0681 0.8132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9465 -2.1105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5459 -4.1186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3762 -4.6091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9337 -3.7762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3392 3.5166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9380 4.2053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4712 1.6421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2683 1.6452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1682 4.6567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3221 4.4265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5523 3.5804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 3.1534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 2.9232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 2.0771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 9 3 1 6 0 0 0 3 21 1 0 0 0 0 3 37 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 4 39 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 1 0 0 0 7 12 1 0 0 0 0 7 14 2 0 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 17 2 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 14 32 1 0 0 0 0 15 19 2 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 M END $$$$ DR0966 CKD-501 -OEChem-05042003572D 65 67 0 1 0 0 0 0 0999 V2000 0.2788 1.7601 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.6370 7.2339 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5519 5.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8479 2.0691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1500 10.8479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6141 12.8479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5031 7.7339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7710 6.7339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1370 8.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1370 6.3679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4179 7.8479 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.1500 7.8479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0160 9.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0878 2.3479 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0878 3.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 3.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8968 1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8198 3.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 4.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4179 6.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6859 4.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5519 6.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6859 3.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8198 5.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2839 8.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5519 8.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2839 9.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1500 9.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0160 8.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0160 11.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0160 12.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8820 10.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7480 12.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8820 12.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7480 11.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6141 13.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5354 2.6293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8757 3.9305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4772 3.2402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8198 2.7279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4169 5.1579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6300 6.2652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0285 6.9555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3398 6.9305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9413 6.2402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2228 3.5379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8198 5.9679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9522 0.3074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8619 8.8848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0150 8.6579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2419 7.8109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7470 9.6579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5529 8.0379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4790 12.6579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8820 10.2279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8820 13.4679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2850 11.0379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2341 13.8479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6141 14.4679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9941 13.8479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0400 7.4239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2341 7.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 27 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 2 0 0 0 0 2 11 2 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 19 2 0 0 0 0 5 27 2 0 0 0 0 6 31 1 0 0 0 0 6 33 1 0 0 0 0 7 36 1 0 0 0 0 7 39 1 0 0 0 0 8 64 1 0 0 0 0 9 65 1 0 0 0 0 12 19 1 0 0 0 0 12 27 1 0 0 0 0 12 51 1 0 0 0 0 13 22 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 28 1 0 0 0 0 14 32 2 0 0 0 0 15 31 2 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 20 25 1 0 0 0 0 20 43 1 0 0 0 0 21 26 2 0 0 0 0 21 44 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 28 30 2 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 32 56 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 37 1 0 0 0 0 34 57 1 0 0 0 0 35 38 2 0 0 0 0 35 58 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 59 1 0 0 0 0 38 60 1 0 0 0 0 39 61 1 0 0 0 0 39 62 1 0 0 0 0 39 63 1 0 0 0 0 M END $$$$ DR0967 Lofexidine -OEChem-05042004052D 28 29 0 1 0 0 0 0 0999 V2000 2.0000 -1.0194 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0194 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 2.0684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 2.0684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4806 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1629 3.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 3.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7045 3.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0333 3.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1994 1.8768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.5175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 22 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 M END $$$$ DR0968 Lomefloxacin -OEChem-05042004082D 44 46 0 1 0 0 0 0 0999 V2000 6.3301 -1.7450 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2550 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0785 2.2896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 0.7825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8564 2.2791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7450 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.8660 -1.7450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 -0.7797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7450 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7320 -0.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0785 -1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 1.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -0.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 0.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9387 -2.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 1.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.2299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.2299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.3276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.6374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.7200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.7200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4692 -1.6649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8598 -2.3597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 -0.5779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6225 -2.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4720 -2.6058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2549 -1.7563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2639 1.0946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 17 1 0 0 0 0 3 21 2 0 0 0 0 4 25 1 0 0 0 0 4 44 1 0 0 0 0 5 25 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 33 1 0 0 0 0 8 16 1 0 0 0 0 8 20 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 37 1 0 0 0 0 20 24 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 25 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 M END $$$$ DR0969 KB-2796 -OEChem-05042004082D 64 67 0 0 0 0 0 0 0999 V2000 13.2583 2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 2.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 2.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 2.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 2.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 3 21 1 0 0 0 0 3 32 1 0 0 0 0 4 27 1 0 0 0 0 4 33 1 0 0 0 0 5 31 1 0 0 0 0 5 34 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 0 0 0 0 13 16 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 17 46 1 0 0 0 0 18 24 1 0 0 0 0 18 47 1 0 0 0 0 19 25 2 0 0 0 0 19 48 1 0 0 0 0 20 26 2 0 0 0 0 20 49 1 0 0 0 0 21 27 1 0 0 0 0 22 28 2 0 0 0 0 22 50 1 0 0 0 0 23 29 2 0 0 0 0 23 51 1 0 0 0 0 24 30 2 0 0 0 0 24 52 1 0 0 0 0 25 29 1 0 0 0 0 25 53 1 0 0 0 0 26 30 1 0 0 0 0 26 54 1 0 0 0 0 27 31 2 0 0 0 0 28 31 1 0 0 0 0 28 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 M END $$$$ DR0971 Lomitapide mesylate -OEChem-05042003532D 96100 0 0 0 0 0 0 0999 V2000 6.8832 1.0369 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.5884 11.1867 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.9087 10.6799 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.0816 9.8664 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5068 7.5053 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 8.8256 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8271 8.0121 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.2154 7.5325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7161 10.4550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7492 1.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3832 1.9030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3832 0.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8807 9.0460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1173 11.4731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8141 8.5506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6331 6.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0453 7.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4421 6.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8241 6.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0508 7.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4630 8.3416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7051 10.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4685 8.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2874 9.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8862 8.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6996 10.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2984 9.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1331 5.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1331 5.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2209 7.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4575 6.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8086 6.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8180 4.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4481 4.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1604 5.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1057 5.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8386 4.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4276 4.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4019 9.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1228 11.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5350 12.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9952 10.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5405 12.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9418 13.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1338 11.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9527 12.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3540 13.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3594 13.7956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7215 10.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1392 11.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3148 9.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7325 10.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3203 9.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 8.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0172 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6025 7.9089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8744 8.2330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4935 7.2608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2217 6.9366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0885 10.5993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0202 8.6134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2921 8.9375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9112 7.9652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6394 7.6410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8014 9.6129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7181 10.4056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3289 8.6697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0570 8.3455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2569 11.0404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5287 11.3646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7844 10.0972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8677 9.3045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6423 7.0644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6239 7.0644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3695 12.0395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6196 3.9171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6465 3.9171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1975 8.6154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7664 5.8351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4998 5.8351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2516 4.2508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0145 4.2508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8326 8.9136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9159 9.7063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5584 13.1559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3361 12.8173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6061 14.4665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 14.2972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3381 10.4153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7748 11.5566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 8.9354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1159 10.0766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7072 1.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4802 0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3272 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2861 1.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 2 0 0 0 0 1 12 2 0 0 0 0 1 55 1 0 0 0 0 2 42 1 0 0 0 0 3 42 1 0 0 0 0 4 42 1 0 0 0 0 5 54 1 0 0 0 0 6 54 1 0 0 0 0 7 54 1 0 0 0 0 8 30 2 0 0 0 0 9 40 2 0 0 0 0 10 96 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 22 1 0 0 0 0 14 40 1 0 0 0 0 14 75 1 0 0 0 0 15 30 1 0 0 0 0 15 39 1 0 0 0 0 15 78 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 30 1 0 0 0 0 17 20 1 0 0 0 0 17 56 1 0 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52 2 0 0 0 0 50 90 1 0 0 0 0 51 53 2 0 0 0 0 51 91 1 0 0 0 0 52 53 1 0 0 0 0 52 92 1 0 0 0 0 53 54 1 0 0 0 0 55 93 1 0 0 0 0 55 94 1 0 0 0 0 55 95 1 0 0 0 0 M END $$$$ DR0974 Loperamide hydrochloride -OEChem-05042004282D 69 71 0 0 0 0 0 0 0999 V2000 9.4860 11.5841 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.5420 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9860 8.9860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1200 4.4860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4860 6.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5597 3.2780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4860 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6200 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3520 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6200 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3520 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4860 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6200 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6200 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9860 8.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6200 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6200 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4860 9.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9860 8.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7540 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1200 4.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4860 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1200 2.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9860 10.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4860 9.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9860 10.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7540 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 4.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4860 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 2.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3257 3.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7334 2.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6200 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4079 8.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0094 7.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9626 7.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5641 8.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0094 6.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4079 6.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5641 6.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9626 6.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6981 4.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0966 5.2277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4079 5.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0094 4.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 8.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 9.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2960 8.4491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2170 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4300 5.0230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0230 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4300 2.2170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6760 11.2550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1060 9.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2170 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 5.0230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0230 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 2.2170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7243 3.4458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8007 4.3193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9272 4.3957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1228 2.1855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8411 1.6827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3440 2.4010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6200 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 5.5420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 69 1 0 0 0 0 3 7 1 0 0 0 0 3 48 1 0 0 0 0 4 18 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 18 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 16 23 1 0 0 0 0 17 22 2 0 0 0 0 17 24 1 0 0 0 0 19 25 1 0 0 0 0 19 49 1 0 0 0 0 20 26 2 0 0 0 0 20 50 1 0 0 0 0 21 28 1 0 0 0 0 21 51 1 0 0 0 0 22 29 1 0 0 0 0 22 52 1 0 0 0 0 23 30 2 0 0 0 0 23 53 1 0 0 0 0 24 31 2 0 0 0 0 24 54 1 0 0 0 0 25 27 2 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 28 34 2 0 0 0 0 28 57 1 0 0 0 0 29 35 2 0 0 0 0 29 58 1 0 0 0 0 30 34 1 0 0 0 0 30 59 1 0 0 0 0 31 35 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 35 68 1 0 0 0 0 M END $$$$ DR0976 Lopinavir -OEChem-05042004302D 94 97 0 1 0 0 0 0 0999 V2000 7.1962 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 5.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 5.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1463 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9063 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13 1 1 6 0 0 0 1 73 1 0 0 0 0 2 17 2 0 0 0 0 3 21 2 0 0 0 0 4 27 2 0 0 0 0 5 32 1 0 0 0 0 5 39 1 0 0 0 0 6 11 1 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 10 7 1 6 0 0 0 7 17 1 0 0 0 0 7 54 1 0 0 0 0 15 8 1 1 0 0 0 8 27 1 0 0 0 0 8 71 1 0 0 0 0 9 21 1 0 0 0 0 9 24 1 0 0 0 0 9 72 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 47 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 1 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 15 1 0 0 0 0 13 51 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 52 1 0 0 0 0 15 20 1 0 0 0 0 15 53 1 0 0 0 0 16 25 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 18 19 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 24 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 20 26 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 23 68 1 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0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8374 0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7034 0.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9714 0.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8374 1.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7034 -0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9714 -0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9364 2.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7384 2.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7139 3.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3374 4.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3374 4.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9609 3.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1839 1.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8374 -2.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7234 3.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9514 3.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1862 1.9178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9544 2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7204 2.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4886 1.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7034 -3.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5694 -4.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3140 0.2970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9155 0.9873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7593 0.9873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3608 0.2970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9155 -1.1779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3140 -0.4877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3608 -0.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7593 -1.1779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4754 4.6998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7788 4.3643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8960 4.3643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1995 4.6998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3288 1.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5925 4.2419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0824 4.2418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7333 1.4943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3122 3.1183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9415 1.4942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0928 -3.4877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4914 -4.1779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2594 -4.6323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1064 -4.4053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8794 -3.5584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 19 1 0 0 0 0 2 26 1 0 0 0 0 3 19 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 19 1 0 0 0 0 5 13 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 13 17 2 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 18 40 1 0 0 0 0 20 23 2 0 0 0 0 20 41 1 0 0 0 0 21 24 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END $$$$ DR0978 Lorazepam -OEChem-05042004082D 31 33 0 1 0 0 0 0 0999 V2000 8.1647 -0.1360 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6300 0.5528 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.1602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1204 -2.8430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7188 -2.2836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 -0.2592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5006 -0.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7188 -0.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5006 -1.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9413 0.9383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 -1.1602 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3946 -0.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 -2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3946 -2.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3006 -0.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3006 -1.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8969 1.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2083 1.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1194 2.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4308 2.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3864 2.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9801 -0.6352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8568 -2.8881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3874 0.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3874 -2.8148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8364 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6158 1.4357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7119 2.3907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9763 3.0151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5243 3.4926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 31 1 0 0 0 0 4 13 2 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 23 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 9 14 1 0 0 0 0 10 17 1 0 0 0 0 10 18 2 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 12 15 2 0 0 0 0 12 24 1 0 0 0 0 14 16 2 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 16 26 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 27 1 0 0 0 0 19 21 1 0 0 0 0 19 28 1 0 0 0 0 20 21 2 0 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 M END $$$$ DR0979 Lorcaserin -OEChem-05042003532D 27 28 0 1 0 0 0 0 0999 V2000 7.4747 0.5367 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -0.4875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0288 0.6360 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8106 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0539 0.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8106 -0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0288 -1.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0539 -1.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2513 1.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7046 0.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7046 -1.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6106 0.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6106 -1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5904 1.0744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0539 1.0335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4494 0.5515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7598 -2.1696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5136 -1.9975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4494 -1.5264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0539 -2.0084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8558 1.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3893 2.2154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6469 1.7489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6974 1.1672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6974 -2.1421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1464 -1.3204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 6 0 0 0 3 14 1 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 12 2 0 0 0 0 10 25 1 0 0 0 0 11 13 2 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 13 27 1 0 0 0 0 M END $$$$ DR0980 Lorlatinib -OEChem-05042004282D 49 52 0 1 0 0 0 0 0999 V2000 2.0000 2.1835 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9036 2.1126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7520 -0.1853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1448 -1.6512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7840 -2.4896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8144 -2.2116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5017 1.6126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6356 3.1126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3070 -1.4481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1107 -1.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8178 -1.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6356 -0.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4036 1.2465 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4377 0.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1788 0.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6356 0.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8860 -0.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3156 -1.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7696 1.6126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7696 0.6126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0124 0.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7126 1.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1770 -0.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4377 -2.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5017 0.6126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6356 2.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7044 1.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4348 0.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1439 -3.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3113 -1.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8487 -2.4720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6186 -2.2657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0223 1.2871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2327 0.3026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5205 0.0757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3898 -0.0387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5042 0.8306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8799 2.3325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0234 -0.8640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9993 -1.9199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9993 -2.7968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8761 -2.7968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0386 0.3026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8365 0.3048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5654 -3.6457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3671 -4.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7223 -3.1994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1726 3.4226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0987 3.4226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 13 1 0 0 0 0 2 19 1 0 0 0 0 3 17 2 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 5 29 1 0 0 0 0 6 11 2 0 0 0 0 7 25 2 0 0 0 0 7 26 1 0 0 0 0 8 26 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 9 30 3 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 12 16 1 0 0 0 0 12 18 2 0 0 0 0 13 14 1 0 0 0 0 13 21 1 6 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 16 20 2 0 0 0 0 16 25 1 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 19 26 2 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 27 2 0 0 0 0 22 38 1 0 0 0 0 23 28 2 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 27 28 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 M END $$$$ DR0981 Lornoxicam -OEChem-05042004192D 33 35 0 1 0 0 0 0 0999 V2000 9.7260 -1.0670 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -0.2623 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -2.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -2.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5670 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 0.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -1.8717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 -1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3350 -2.4610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -1.5300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -2.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 13 1 0 0 0 0 3 18 1 0 0 0 0 6 14 1 0 0 0 0 6 29 1 0 0 0 0 7 17 2 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 9 28 1 0 0 0 0 10 19 1 0 0 0 0 10 22 2 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 15 18 2 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 30 1 0 0 0 0 21 23 2 0 0 0 0 21 31 1 0 0 0 0 22 23 1 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 M END $$$$ DR0982 Lorpiprazole -OEChem-05042004052D 55 59 0 1 0 0 0 0 0999 V2000 12.8015 2.5266 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 13.5697 1.3392 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.6141 1.7584 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9185 -0.9942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4191 -2.5266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4132 -2.5257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3664 -1.6362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2695 -1.0215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6095 -0.0431 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3004 -0.9942 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8037 0.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3064 -0.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6095 -0.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1095 -1.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7212 -1.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6728 -1.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4148 -1.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1083 -2.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5760 -0.6585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0599 -1.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5276 -0.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2211 -0.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4307 0.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9631 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3823 0.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9147 -1.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1243 -0.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5919 1.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8711 0.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0367 -1.8022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2176 1.0007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3882 0.9992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6997 -1.1196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3699 -1.6083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2159 0.0858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5446 0.5735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6898 0.4909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4335 -0.2979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1620 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3826 -0.7253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9255 -2.3245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7049 -2.4916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6191 -2.6875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3985 -2.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4907 -0.0443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9564 -0.6358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1452 -2.6134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6795 -2.0220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0168 0.0298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2374 0.1968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9707 0.6793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8332 -1.9908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3747 -1.4928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7143 0.0912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 15 2 0 0 0 0 6 16 2 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 1 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 31 1 1 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 24 52 1 0 0 0 0 25 27 1 0 0 0 0 25 53 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 28 2 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 M END $$$$ DR0984 Losartan potassium -OEChem-05042003532D 53 55 0 0 0 0 0 0 0999 V2000 11.5334 1.2731 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 0.7625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5047 2.6883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5772 0.9944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4945 -0.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5824 1.5822 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 8.9643 1.5822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2734 2.5332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2734 2.5332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4727 -0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2158 -0.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4432 1.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0079 -1.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6636 1.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3092 0.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7510 -2.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 0.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4557 2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3092 -0.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1753 1.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0413 -0.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1753 -0.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0413 0.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5431 -3.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9073 -0.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7734 -0.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9073 -1.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6394 -0.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7734 0.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7734 -2.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6394 -1.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7907 -0.9015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5444 -0.1435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8418 1.9693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0447 1.9693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4330 -1.4152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6794 -2.1732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3259 -2.5488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0796 -1.7908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0754 2.4009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5420 2.9932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7723 -0.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1753 2.1144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1753 -1.1256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5782 1.3044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9367 -3.1658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4142 -3.9012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1496 -3.4236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3704 -1.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1763 -0.1956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3758 3.2947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7734 -2.6256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1763 -1.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 51 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 10 2 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 29 2 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 24 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 22 1 0 0 0 0 19 42 1 0 0 0 0 20 23 2 0 0 0 0 20 43 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 27 49 1 0 0 0 0 28 31 1 0 0 0 0 28 50 1 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 M CHG 2 1 1 6 -1 M END $$$$ DR0985 Loteprednol etabonate -OEChem-05042004112D 63 66 0 1 0 0 0 0 0999 V2000 11.5015 -1.1944 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0319 1.1716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 0.4153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9204 -0.4872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7423 1.2357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4996 2.8198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1931 2.4568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -0.0847 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -1.0847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -1.5847 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -1.0847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 0.2200 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5271 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 -0.0847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 -1.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -1.5915 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9229 -0.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -2.6262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -3.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -2.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3340 0.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 -0.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -1.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -3.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -1.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -2.6404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2415 2.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9151 -0.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5480 2.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8060 3.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.9299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -2.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 -0.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 0.8902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 0.8902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.5353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.9563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -1.6987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.9994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.1700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -3.2066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -2.5107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 0.9153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.5353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 0.9153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -3.6299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -3.6268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 -0.5964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 0.0284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 -0.5868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 -0.4076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 1.0353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.8029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -1.2392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4728 -0.1136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7452 0.2119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0587 2.1316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8381 1.9645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2216 3.6429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3459 3.5985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3903 2.7228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 13 2 1 6 0 0 0 2 29 1 0 0 0 0 15 3 1 1 0 0 0 3 54 1 0 0 0 0 4 23 1 0 0 0 0 4 30 1 0 0 0 0 5 23 2 0 0 0 0 6 29 1 0 0 0 0 6 31 1 0 0 0 0 7 28 2 0 0 0 0 8 29 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 20 1 1 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 33 1 6 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 34 1 1 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 12 35 1 6 0 0 0 13 18 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 22 1 0 0 0 0 17 24 1 1 0 0 0 17 25 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 26 2 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 27 2 0 0 0 0 25 53 1 0 0 0 0 26 28 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 M END $$$$ DR0986 Lovastatin -OEChem-05042004182D 65 67 0 1 0 0 0 0 0999 V2000 3.7320 0.5548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1893 -1.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5740 -2.9695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0379 -3.0096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0548 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4920 1.5202 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 1.5548 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3981 2.0340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 3.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4804 0.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0548 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 3.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3406 0.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 3.0756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 3.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 1.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3291 -0.9897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 3.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4573 -1.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4458 -2.4796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 0.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -2.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9452 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1777 -2.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3374 2.4741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0259 1.2050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.2448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9356 2.3430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8712 0.6349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2617 -0.0599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.1625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.4722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.6748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.1748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9499 -0.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5594 0.5904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 3.3877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 4.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 0.9949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7979 1.2186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5742 2.0664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8696 -0.6859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 4.0918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.8648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.0179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.8946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8455 -1.5802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9124 -2.1634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9020 -3.4599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6990 -3.4691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -0.8626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.5528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5668 -3.5895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 -1.9821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.7552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 -0.9082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.4452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -2.4452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 1 0 0 0 1 23 1 0 0 0 0 2 19 1 0 0 0 0 2 26 1 0 0 0 0 22 3 1 6 0 0 0 3 59 1 0 0 0 0 4 23 2 0 0 0 0 5 26 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 30 1 6 0 0 0 7 9 1 0 0 0 0 7 11 1 6 0 0 0 7 31 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 6 0 0 0 9 33 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 1 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 19 15 1 1 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 2 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 24 1 0 0 0 0 22 53 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 1 0 0 0 25 56 1 0 0 0 0 27 29 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 M END $$$$ DR0989 Loxapine succinate -OEChem-05042004272D 55 57 0 0 0 0 0 0 0999 V2000 0.0000 2.2162 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8374 0.8891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4910 10.7675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8212 10.2675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3570 9.2675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9551 11.7675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9036 3.9807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0358 5.7827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3374 3.0798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9064 4.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4669 4.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4725 4.9564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0330 5.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3374 3.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6019 6.6837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7139 2.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9364 1.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7234 2.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9609 2.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7384 1.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1839 0.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9544 1.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1862 0.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9514 2.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4909 0.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7204 1.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4886 0.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2231 10.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0891 10.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3570 10.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9551 10.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3095 3.8876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9681 3.4386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9107 4.3741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9703 5.1689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0286 5.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9691 4.5945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6298 5.8759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9713 6.3249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 6.9527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3329 7.2423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0433 6.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5925 3.2263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3288 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7333 0.4787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0824 3.2263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3460 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3122 2.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9415 0.4787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6216 11.2424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8246 11.2424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6906 9.7926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4876 9.7926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9541 10.4575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 10.5775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 17 1 0 0 0 0 2 20 1 0 0 0 0 3 30 1 0 0 0 0 3 54 1 0 0 0 0 4 31 1 0 0 0 0 4 55 1 0 0 0 0 5 30 2 0 0 0 0 6 31 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 9 14 2 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 20 25 2 0 0 0 0 21 23 2 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 23 45 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 31 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M END $$$$ DR0990 CS-600G -OEChem-05042004082D 36 37 0 1 0 0 0 0 0999 V2000 2.4612 -1.1689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 3.4462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 1.9462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -2.5538 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4782 -3.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -2.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -2.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -1.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -0.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -0.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 0.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 0.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 0.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 1.9462 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5827 2.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 2.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1026 -2.8915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5430 -4.1649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0982 -3.5483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 -4.0084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6916 -4.3459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -2.4294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -3.2546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6608 -2.6364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0593 -1.9461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0457 -0.8638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8517 -0.8638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9118 1.6362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0457 0.7562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8517 0.7562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8927 2.9832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0457 2.7562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2727 1.9093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8517 3.7562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 18 1 0 0 0 0 2 36 1 0 0 0 0 3 18 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 12 15 2 0 0 0 0 12 29 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 30 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 M END $$$$ DR0991 TRP-01 -OEChem-05042004232D 27 28 0 1 0 0 0 0 0999 V2000 7.2566 1.9615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 2.4996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.9615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 0.0604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.8047 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 -1.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 1.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 1.2182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 0.6859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7748 0.2154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.1567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -2.5508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2420 0.1883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4427 -0.5289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4492 2.5508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 27 1 0 0 0 0 2 13 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 20 1 0 0 0 0 8 4 1 1 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 2 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 12 2 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 26 1 0 0 0 0 M END $$$$ DR0992 Lumefantrine -OEChem-05042004242D 67 70 0 1 0 0 0 0 0999 V2000 9.0094 1.7703 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7703 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9688 5.6829 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3892 -0.7847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7102 -2.2864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0302 -1.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3697 -0.5881 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6897 0.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0047 1.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3707 -3.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7297 -2.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3137 2.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0047 1.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5047 2.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6957 2.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0507 -3.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4097 -3.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7102 0.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3291 2.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7112 -4.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4292 -3.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0321 1.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3197 0.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6803 2.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5047 3.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2992 0.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9773 1.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3912 -5.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1092 -4.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3707 4.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3707 5.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2368 3.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2368 5.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1028 4.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1028 5.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5742 -1.6363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4175 -0.8548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9602 -0.1226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9147 -3.3346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7580 -2.5531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7152 -1.8631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1168 -2.3896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5066 -3.6872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6633 -4.4688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4242 -4.0502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0226 -3.5238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1233 0.1057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5139 2.9192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2552 -5.0328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0985 -4.2513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4147 -3.0071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8163 -3.5336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5181 -0.2281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4955 2.9192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1908 -1.3721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9678 3.9929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8861 0.1057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8038 -5.4845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1928 -6.2703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9786 -5.8813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5218 -4.3760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9108 -5.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6966 -4.7728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8338 5.4929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2368 3.0629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2368 6.3029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6397 3.8729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 27 1 0 0 0 0 3 35 1 0 0 0 0 4 7 1 0 0 0 0 4 55 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 18 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 16 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 17 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 13 15 2 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 25 2 0 0 0 0 15 24 1 0 0 0 0 16 20 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 21 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 22 1 0 0 0 0 18 47 1 0 0 0 0 19 22 2 0 0 0 0 19 48 1 0 0 0 0 20 28 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 29 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 23 26 2 0 0 0 0 23 53 1 0 0 0 0 24 27 2 0 0 0 0 24 54 1 0 0 0 0 25 30 1 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 64 1 0 0 0 0 32 34 2 0 0 0 0 32 65 1 0 0 0 0 33 35 2 0 0 0 0 33 66 1 0 0 0 0 34 35 1 0 0 0 0 34 67 1 0 0 0 0 M END $$$$ DR0993 Lumiracoxib -OEChem-05042003572D 33 34 0 0 0 0 0 0 0999 V2000 6.0010 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3810 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6210 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 33 1 0 0 0 0 4 17 2 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 25 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 21 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 17 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 12 2 0 0 0 0 11 24 1 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 18 30 1 0 0 0 0 19 20 2 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 M END $$$$ DR0994 Lurasidone -OEChem-05042004002D 71 77 0 1 0 0 0 0 0999 V2000 3.4128 -2.9906 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.1140 -1.1594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9133 2.1394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2572 0.3966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4984 -0.9714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6190 -1.6555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4061 -2.9533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2384 1.0420 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.4973 2.0080 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8657 0.4500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.5237 1.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7606 2.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6374 0.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8962 1.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0808 -0.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5303 1.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3175 0.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5514 0.6974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6117 0.3554 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7251 1.6822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8457 0.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9590 2.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4381 -0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0193 1.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3247 -1.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7323 -0.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3850 -2.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7926 -0.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6793 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8557 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0687 -2.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7148 -0.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -1.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7869 -0.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0184 0.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7173 2.8290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1565 -0.3487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2330 2.1884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0785 3.5229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1475 3.0825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4425 -0.0553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2313 0.3554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4902 1.3214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0911 2.0877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8425 -0.3439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6275 -0.4823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4438 0.0868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0291 0.1433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3077 1.4702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0351 2.2192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2631 1.2102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5357 0.4612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4340 2.7235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6490 2.8619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5457 -1.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0581 -0.6294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9117 2.5936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3993 1.9830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4324 -2.5668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9447 -1.9562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2073 0.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4223 0.2083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9101 -2.6968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6950 -2.8352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6850 -0.0601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1726 -0.6707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2027 -0.0683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6530 -2.0675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6996 0.5359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4247 -0.4636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 31 1 0 0 0 0 2 15 2 0 0 0 0 3 16 2 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 23 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 29 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 36 1 1 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 37 1 6 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 38 1 6 0 0 0 11 16 1 0 0 0 0 11 39 1 6 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 18 17 1 1 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 6 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 24 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 24 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 27 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 28 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 31 33 2 0 0 0 0 32 34 1 0 0 0 0 32 68 1 0 0 0 0 33 35 1 0 0 0 0 33 69 1 0 0 0 0 34 35 2 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 M END $$$$ DR0996 L-valine -OEChem-05042004232D 19 18 0 1 0 0 0 0 0999 V2000 2.5369 -0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6910 -0.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3110 0.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7550 1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5150 1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 19 1 0 0 0 0 2 8 2 0 0 0 0 5 3 1 6 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 M END $$$$ DR0997 Lynestrenol -OEChem-05042004212D 49 52 0 1 0 0 0 0 0999 V2000 7.1640 1.8849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 -0.3714 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5251 0.6286 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6591 -0.8714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7931 -0.3714 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6591 1.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4714 0.9333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4714 -0.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 0.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8831 -0.8783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0550 0.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6752 -1.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 1.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 -1.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7771 -2.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9562 -0.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 -0.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2814 1.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 -2.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0914 2.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6151 -1.2167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3985 -1.2908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 0.0536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0576 1.6035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2606 1.6035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2203 -1.2431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0087 -0.9854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5810 1.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1825 0.5209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8995 -0.0284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5158 -0.2862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5158 0.5433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8932 -2.4934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2843 -1.7974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1451 1.6286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 2.2486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9051 1.6286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3798 -2.9167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1781 -2.9136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3645 0.1524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5663 0.1678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8038 -0.2569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3967 -0.9435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5796 2.3449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9420 -3.0896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -1.8163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7864 -2.5092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5936 2.4696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 1 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 22 1 6 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 1 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 23 1 1 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 24 1 6 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 31 1 1 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 21 3 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 M END $$$$ DR0998 Macitentan -OEChem-05042003572D 52 54 0 0 0 0 0 0 0999 V2000 8.0622 3.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -1.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -1.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -1.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -1.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 32 1 0 0 0 0 3 5 2 0 0 0 0 3 6 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 19 1 0 0 0 0 4 23 1 0 0 0 0 7 27 1 0 0 0 0 7 29 1 0 0 0 0 8 14 1 0 0 0 0 8 37 1 0 0 0 0 9 16 1 0 0 0 0 9 38 1 0 0 0 0 10 16 1 0 0 0 0 10 26 2 0 0 0 0 11 19 2 0 0 0 0 11 26 1 0 0 0 0 12 29 1 0 0 0 0 12 30 2 0 0 0 0 13 29 2 0 0 0 0 13 31 1 0 0 0 0 14 17 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 22 25 2 0 0 0 0 22 43 1 0 0 0 0 23 27 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 28 2 0 0 0 0 24 46 1 0 0 0 0 25 28 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 30 32 1 0 0 0 0 30 51 1 0 0 0 0 31 32 2 0 0 0 0 31 52 1 0 0 0 0 M END $$$$ DR1000 Malathion -OEChem-05042004082D 38 37 0 1 0 0 0 0 0999 V2000 4.5981 1.6340 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 0.2679 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1340 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1340 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.8240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.2416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.4486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 2.1089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 2.1089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.9737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 0.5970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.8240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 1.6709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -2.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -2.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.6709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 3.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 2 3 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 M END $$$$ DR1001 CV-4093 -OEChem-05042004082D 83 87 0 1 0 0 0 0 0999 V2000 9.7942 -1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 3.0600 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 14.9904 1.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -2.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 2.0600 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.9400 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.5263 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -1.9150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -1.9150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -0.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -1.9150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -1.9150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.4651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.4651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8554 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -2.4031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 -3.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9893 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8144 -3.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4344 -2.4031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9893 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1664 -1.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5464 -0.4031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 27 1 0 0 0 0 2 27 2 0 0 0 0 3 40 1 0 0 0 0 3 45 1 0 0 0 0 4 40 2 0 0 0 0 5 10 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 28 1 0 0 0 0 9 34 1 0 0 0 0 9 68 1 0 0 0 0 10 42 1 0 0 0 0 11 13 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 14 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 54 1 0 0 0 0 16 19 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 20 2 0 0 0 0 17 22 1 0 0 0 0 18 21 2 0 0 0 0 18 23 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 30 1 0 0 0 0 20 59 1 0 0 0 0 21 31 1 0 0 0 0 21 60 1 0 0 0 0 22 32 2 0 0 0 0 22 61 1 0 0 0 0 23 33 2 0 0 0 0 23 62 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 29 1 0 0 0 0 24 63 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 26 34 2 0 0 0 0 26 40 1 0 0 0 0 28 37 1 0 0 0 0 29 38 2 0 0 0 0 29 39 1 0 0 0 0 30 35 2 0 0 0 0 30 64 1 0 0 0 0 31 36 2 0 0 0 0 31 65 1 0 0 0 0 32 35 1 0 0 0 0 32 66 1 0 0 0 0 33 36 1 0 0 0 0 33 67 1 0 0 0 0 34 41 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 38 42 1 0 0 0 0 38 74 1 0 0 0 0 39 43 2 0 0 0 0 39 75 1 0 0 0 0 41 76 1 0 0 0 0 41 77 1 0 0 0 0 41 78 1 0 0 0 0 42 44 2 0 0 0 0 43 44 1 0 0 0 0 43 79 1 0 0 0 0 44 80 1 0 0 0 0 45 81 1 0 0 0 0 45 82 1 0 0 0 0 45 83 1 0 0 0 0 M CHG 2 5 -1 10 1 M END $$$$ DR1002 Manidipine 2HCl -OEChem-05042003572D 87 89 0 1 0 0 0 0 0999 V2000 6.9651 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9651 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 7.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 8.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5273 7.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6613 8.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6613 11.6200 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 13.5273 10.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 8.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 7.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9292 5.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6613 10.6200 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.8671 9.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 8.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 7.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 9.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 7.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 8.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 10.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 9.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 10.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 10.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9292 7.6200 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.0632 7.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7953 7.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0632 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 8.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 11.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 7.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 11.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9292 8.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7953 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 12.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7953 9.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0632 9.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6613 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6613 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7953 10.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0632 10.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9292 10.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3933 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2656 9.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4685 9.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3905 7.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7890 7.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3437 8.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9451 9.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4685 6.6450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2656 6.6450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 9.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2006 6.6450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9976 6.6450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8637 8.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0666 8.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 9.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 10.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 10.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4662 7.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 8.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 11.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 11.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9292 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 12.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8872 6.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6602 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5072 5.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3322 8.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 8.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3513 5.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1982 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9713 6.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 10.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9292 11.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7033 7.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9303 7.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0833 8.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9651 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9651 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 86 1 0 0 0 0 2 87 1 0 0 0 0 3 21 1 0 0 0 0 3 29 1 0 0 0 0 4 29 2 0 0 0 0 5 42 1 0 0 0 0 5 47 1 0 0 0 0 6 42 2 0 0 0 0 7 12 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 11 30 1 0 0 0 0 11 36 1 0 0 0 0 11 70 1 0 0 0 0 12 44 1 0 0 0 0 13 15 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 16 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 56 1 0 0 0 0 18 21 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 20 23 2 0 0 0 0 20 25 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 31 1 0 0 0 0 22 61 1 0 0 0 0 23 32 1 0 0 0 0 23 62 1 0 0 0 0 24 33 2 0 0 0 0 24 63 1 0 0 0 0 25 34 2 0 0 0 0 25 64 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 35 1 0 0 0 0 26 65 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 36 2 0 0 0 0 28 42 1 0 0 0 0 30 39 1 0 0 0 0 31 37 2 0 0 0 0 31 66 1 0 0 0 0 32 38 2 0 0 0 0 32 67 1 0 0 0 0 33 37 1 0 0 0 0 33 68 1 0 0 0 0 34 38 1 0 0 0 0 34 69 1 0 0 0 0 35 40 2 0 0 0 0 35 41 1 0 0 0 0 36 43 1 0 0 0 0 37 71 1 0 0 0 0 38 72 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 40 44 1 0 0 0 0 40 76 1 0 0 0 0 41 45 2 0 0 0 0 41 77 1 0 0 0 0 43 78 1 0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 44 46 2 0 0 0 0 45 46 1 0 0 0 0 45 81 1 0 0 0 0 46 82 1 0 0 0 0 47 83 1 0 0 0 0 47 84 1 0 0 0 0 47 85 1 0 0 0 0 M CHG 2 7 -1 12 1 M END $$$$ DR1004 Maprotiline hydrochloride -OEChem-05042004282D 46 48 0 0 0 0 0 0 0999 V2000 3.5118 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9200 4.5248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0235 7.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2823 8.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0457 9.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9117 10.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6508 7.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4224 7.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7646 6.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3087 8.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6812 8.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 6.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9936 6.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1475 6.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2858 8.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6831 8.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2129 5.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9664 6.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1557 6.8761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6102 7.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4253 7.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6612 3.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7380 9.2572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7409 10.2254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5028 9.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4934 10.4000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6485 10.7468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2027 7.1670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4090 6.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0337 5.9358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8274 6.7058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2124 5.8906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9801 6.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0805 9.0003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8366 9.2138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6510 5.4940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8573 4.7241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5697 6.1672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5924 6.4360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.7325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0235 8.0450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5189 4.6853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0623 3.7194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5008 2.9600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2601 3.3984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5118 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 46 1 0 0 0 0 2 17 1 0 0 0 0 2 22 1 0 0 0 0 2 42 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 13 2 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 15 2 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 18 1 0 0 0 0 13 32 1 0 0 0 0 14 19 1 0 0 0 0 14 33 1 0 0 0 0 15 20 1 0 0 0 0 15 34 1 0 0 0 0 16 21 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 M END $$$$ DR1005 Mebendazole -OEChem-05042004082D 35 37 0 0 0 0 0 0 0999 V2000 4.5981 1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2260 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7260 -1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 0.6708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -0.9387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7260 -0.1340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2260 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7260 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3350 1.2601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.9440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0360 0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1890 -2.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0360 -2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2629 -1.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 21 2 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 24 1 0 0 0 0 5 8 1 0 0 0 0 5 13 2 0 0 0 0 6 13 1 0 0 0 0 6 21 1 0 0 0 0 6 27 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 23 1 0 0 0 0 11 12 2 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 17 19 2 0 0 0 0 17 29 1 0 0 0 0 18 20 2 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 M END $$$$ DR1006 Meclizine -OEChem-05042004082D 55 58 0 1 0 0 0 0 0999 V2000 2.0000 -4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 7 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 37 1 0 0 0 0 9 12 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 13 40 1 0 0 0 0 14 20 2 0 0 0 0 14 41 1 0 0 0 0 15 21 1 0 0 0 0 15 42 1 0 0 0 0 16 22 2 0 0 0 0 16 43 1 0 0 0 0 17 23 2 0 0 0 0 17 44 1 0 0 0 0 18 26 1 0 0 0 0 18 45 1 0 0 0 0 19 24 2 0 0 0 0 19 46 1 0 0 0 0 20 24 1 0 0 0 0 20 47 1 0 0 0 0 21 25 2 0 0 0 0 21 48 1 0 0 0 0 22 25 1 0 0 0 0 22 49 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 M END $$$$ DR1007 Medazepam -OEChem-05042004092D 34 36 0 1 0 0 0 0 0999 V2000 6.8547 0.0492 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4088 -2.0984 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.4339 -0.0740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4339 -1.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1906 -1.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1906 -0.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4088 0.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0846 -2.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6313 -3.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6313 1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0846 0.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9906 -1.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9906 -0.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5869 1.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8983 1.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8094 2.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1208 2.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0764 3.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8294 -2.0139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4339 -2.4959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5153 -0.5884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5153 -1.3615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0774 -2.6296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0269 -3.2113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7693 -3.6778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2358 -2.9354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0774 0.6797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5264 -1.8078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0414 0.9965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3058 1.6209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4019 2.5759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6663 3.2003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2143 3.6778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 10 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 7 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 9 13 2 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 14 2 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 15 17 1 0 0 0 0 15 30 1 0 0 0 0 16 18 2 0 0 0 0 16 31 1 0 0 0 0 17 19 2 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 M END $$$$ DR1009 Medifoxamine -OEChem-05042004072D 38 39 0 0 0 0 0 0 0999 V2000 4.5981 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 29 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 12 16 2 0 0 0 0 12 31 1 0 0 0 0 13 17 2 0 0 0 0 13 32 1 0 0 0 0 14 18 2 0 0 0 0 14 33 1 0 0 0 0 15 19 2 0 0 0 0 15 34 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 M END $$$$ DR1010 Medrogestone -OEChem-05042004322D 57 60 0 1 0 0 0 0 0999 V2000 9.0465 2.9775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.0917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 0.0917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -0.4083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 1.3964 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 0.0917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -0.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -0.4151 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3931 2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -1.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0319 2.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -1.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 1.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 0.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 0.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6489 -2.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -0.7535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -0.8276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 0.5167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 2.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 2.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -0.7799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -0.5222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 1.6743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 0.9841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 1.0064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 2.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.7117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 2.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0836 -1.7536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6219 2.5386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8414 2.9380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4420 2.1575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 0.6156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 0.6310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 0.5801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 1.2048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 0.5896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 0.2063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -0.4804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -2.6264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8090 1.0086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6281 1.3214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3153 2.1405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 -2.9799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6513 -3.5975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2689 -2.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 24 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 1 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 26 1 6 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 27 1 1 0 0 0 6 11 1 0 0 0 0 6 15 1 6 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 28 1 6 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 1 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 19 2 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 19 1 0 0 0 0 16 22 2 0 0 0 0 17 23 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 25 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 24 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 M END $$$$ DR1012 Medroxyprogesterone acetate -OEChem-05042004232D 62 65 0 1 0 0 0 0 0999 V2000 8.0319 1.8387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7423 1.9027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1931 3.1238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.5824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -0.4176 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -0.9176 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -0.4176 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 0.8871 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7510 -0.9245 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 1.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -0.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -1.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 0.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.4869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7430 -1.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 0.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3340 0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.8883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6489 -3.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9204 0.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2415 2.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4996 3.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.2629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -1.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 0.0074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.5573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.5573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 1.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 0.4747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.2893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -1.0316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -2.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -1.8436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.3324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.4971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1087 -2.7979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.5824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.2024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.5824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 0.1063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 0.1216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 0.0707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 0.6955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 0.0803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -0.3031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -0.9897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.1358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 -3.4893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6513 -4.1069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2689 -3.4845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4182 -0.1837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2839 -0.3223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4226 0.5434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9152 3.9469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0395 3.9026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0839 3.0269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 6 0 0 0 1 27 1 0 0 0 0 2 21 2 0 0 0 0 3 25 2 0 0 0 0 4 27 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 18 1 1 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 29 1 6 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 30 1 1 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 6 0 0 0 9 15 1 0 0 0 0 9 21 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 1 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 6 0 0 0 16 42 1 0 0 0 0 17 23 2 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 22 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 26 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 25 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 M END $$$$ DR1013 Medrysone -OEChem-05042004022D 57 60 0 1 0 0 0 0 0999 V2000 4.7950 1.5348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9821 3.0344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.0348 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3931 1.0348 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -0.4652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 0.0348 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7510 -0.4720 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 1.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 1.0348 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 1.3396 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 -0.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -1.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 0.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.0344 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7430 -1.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 0.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6500 2.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6489 -3.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6285 2.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -0.8104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -0.8845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 0.4598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 2.0098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 2.0098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 1.6548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9018 1.7789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -0.8368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -0.5791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -2.0871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -1.3912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.1201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.9496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1087 -2.3454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 2.0348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.6548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 2.0348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 0.5587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 0.5741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 0.5232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 1.1480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 0.5328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 0.1494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -0.5372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -2.6833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 -3.0368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6513 -3.6544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2689 -3.0320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 2.1548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7563 1.8896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2351 2.6242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5006 3.1030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 1 0 0 0 1 54 1 0 0 0 0 2 20 2 0 0 0 0 3 24 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 26 1 6 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 1 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 27 1 1 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 6 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 1 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 20 1 1 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 6 0 0 0 15 39 1 0 0 0 0 16 22 2 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 25 1 0 0 0 0 21 24 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 M END $$$$ DR1014 Mefenamic acid -OEChem-05042004092D 33 34 0 0 0 0 0 0 0999 V2000 3.7320 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 33 1 0 0 0 0 2 18 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 12 1 0 0 0 0 7 14 2 0 0 0 0 8 11 1 0 0 0 0 8 20 1 0 0 0 0 9 11 2 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 15 30 1 0 0 0 0 16 17 2 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 M END $$$$ DR1016 Mefloquine hydrochloride -OEChem-05042004252D 44 45 0 1 0 0 0 0 0999 V2000 8.4253 3.5029 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7998 1.5345 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4338 2.9006 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4338 1.1685 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4649 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4534 0.9884 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4533 1.0115 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 5.5345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 6.5345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 2.0345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 5.5345 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9338 5.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 5.0345 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7998 5.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7998 6.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9338 7.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 4.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 3.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 3.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 2.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 2.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4418 4.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4418 1.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 3.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 2.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9338 2.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4534 0.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3317 5.9595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5353 4.5596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3324 4.5596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6648 4.7245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0119 4.9519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4104 5.6422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4104 6.4269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0119 7.1171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5309 6.8445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3324 7.5095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5353 7.5095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6047 3.8445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 6.1545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 4.6892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.8674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.2016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4253 3.5029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 44 1 0 0 0 0 2 26 1 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 6 27 1 0 0 0 0 7 27 1 0 0 0 0 13 8 1 6 0 0 0 8 40 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 36 1 0 0 0 0 10 20 1 0 0 0 0 10 21 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 1 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 17 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 23 1 0 0 0 0 21 26 1 0 0 0 0 22 24 2 0 0 0 0 22 41 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 M END $$$$ DR1017 Megestrol acetate -OEChem-05042003532D 60 63 0 1 0 0 0 0 0999 V2000 8.0319 1.8387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7423 1.9027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1931 3.1238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.5824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -0.4176 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -0.9176 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -0.4176 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 0.8871 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5271 1.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -0.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -0.9245 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9229 0.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -1.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -1.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3340 0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 0.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.8883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9204 0.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6489 -3.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2415 2.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4996 3.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.2629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -1.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 0.0074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.5573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.5573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.2893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -1.0316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 1.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 0.4747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.3324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.4971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.5824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.2024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.5824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0836 -2.2629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 0.1063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 0.1216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 0.0707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 0.6955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 0.0803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -0.3031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -0.9897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.1358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4182 -0.1837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2839 -0.3223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4226 0.5434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 -3.4893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6513 -4.1069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2689 -3.4845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9152 3.9469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0395 3.9026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0839 3.0269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 6 0 0 0 1 27 1 0 0 0 0 2 19 2 0 0 0 0 3 25 2 0 0 0 0 4 27 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 1 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 29 1 6 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 30 1 1 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 6 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 21 1 1 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 20 2 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 17 23 2 0 0 0 0 18 22 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 24 1 0 0 0 0 20 26 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 25 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 M END $$$$ DR1018 Melatonin -OEChem-05042004302D 33 34 0 0 0 0 0 0 0999 V2000 2.8660 -0.3373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6565 1.0366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -2.1421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0102 1.5747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 0.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -1.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6995 0.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9887 1.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2993 2.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7004 1.0376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1072 0.5053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6139 -1.3373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7201 0.0045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3133 0.5368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6029 -2.7314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.1473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5961 2.0361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8886 2.5388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4919 3.3207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7100 2.9240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.3004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.3743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 15 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 23 1 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 12 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 13 2 0 0 0 0 11 24 1 0 0 0 0 12 14 2 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 M END $$$$ DR1020 Meloxicam -OEChem-05042004192D 36 38 0 1 0 0 0 0 0999 V2000 4.6660 -2.3750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3686 2.1195 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1660 -3.2410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1660 -3.2410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.8750 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.3981 0.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1777 0.7183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -2.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3468 2.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8468 1.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7535 3.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -3.0296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0881 -2.9119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 -2.6850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7081 -1.8380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 0.2796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.2079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.5421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8612 0.9350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 0.9350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4634 1.3966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3199 2.9888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0057 3.8074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1871 3.4932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 5 13 1 0 0 0 0 5 32 1 0 0 0 0 6 17 2 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 17 1 0 0 0 0 8 20 1 0 0 0 0 8 31 1 0 0 0 0 9 20 2 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 19 1 0 0 0 0 16 28 1 0 0 0 0 18 19 2 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 M END $$$$ DR1021 Melphalan -OEChem-05042004132D 37 37 0 1 0 0 0 0 0999 V2000 6.0010 4.3100 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 4.3100 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.1900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 -2.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -1.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 2.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 2.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 2.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 2.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.5700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9230 4.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5244 3.7023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 3.7023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 4.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 37 1 0 0 0 0 4 19 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 12 6 1 1 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 18 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 19 1 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 16 2 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 M END $$$$ DR1022 Menadione -OEChem-05042004092D 21 22 0 0 0 0 0 0 0999 V2000 3.7320 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 7 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 2 0 0 0 0 4 7 1 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 7 8 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 M END $$$$ DR1024 Meperidine -OEChem-05042004092D 39 40 0 0 0 0 0 0 0999 V2000 3.5000 1.2308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6736 2.2156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.6352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -0.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -0.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -1.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -1.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7660 1.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7057 0.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5924 1.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4718 1.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3584 2.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2981 2.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4766 -0.2429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0781 0.4474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9219 0.4474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 -0.2429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0781 -1.7178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4766 -1.0275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 -1.0275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9219 -1.7178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3800 -2.6352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.2552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 -2.6352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8134 0.0550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0098 2.2045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0544 1.0963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2508 3.2458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7731 2.6917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 2.3089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 2.7074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 17 1 0 0 0 0 2 10 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 13 15 2 0 0 0 0 13 31 1 0 0 0 0 14 16 2 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 M END $$$$ DR1025 Mephenytoin -OEChem-05042004092D 30 31 0 1 0 0 0 0 0999 V2000 5.2820 -0.5784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1942 2.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 1.1816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 1.1816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 0.2306 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7431 -0.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6942 0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1942 1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8282 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5602 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9543 1.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8282 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5602 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 -0.4601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 -0.6259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7955 1.3732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 1.0514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5392 1.0056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 0.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2912 -0.9594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0972 -0.9594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1459 0.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5439 1.6822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7627 2.0803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2912 -2.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0972 -2.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -3.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 9 2 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 19 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 14 1 0 0 0 0 11 23 1 0 0 0 0 12 15 2 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 16 2 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 M END $$$$ DR1026 DEA-2250 -OEChem-05042004292D 32 33 0 1 0 0 0 0 0999 V2000 2.0000 0.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2010 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2320 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2320 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7320 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2320 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8147 1.2790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1244 1.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 1.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6120 1.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 0.4470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5420 0.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 1.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3520 1.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9220 3.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5420 3.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 12 2 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 13 16 1 0 0 0 0 13 25 1 0 0 0 0 14 17 2 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 18 2 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END $$$$ DR1027 Mepindolol -OEChem-05042004262D 89 90 0 1 0 0 0 0 0999 V2000 1.4030 9.7389 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.8048 3.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8048 14.3578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8048 5.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8048 16.3578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 10.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 9.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 10.6049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 8.8729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0728 6.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0728 17.3578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6171 0.8153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6171 11.5531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9388 5.1200 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.9388 15.8578 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0728 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0728 16.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2067 7.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2067 17.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9388 4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9388 14.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6708 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6708 12.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8048 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8048 13.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6708 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6708 11.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6171 2.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6171 13.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2007 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2007 12.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2067 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3407 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2067 18.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3407 17.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9388 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9388 12.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8048 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8048 11.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9388 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9388 11.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2007 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2007 12.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9388 5.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9388 16.4778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4622 5.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8607 5.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4622 16.4655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8607 15.7752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2067 6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7437 18.1678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3282 4.2277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7267 3.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3282 14.9655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7267 14.2752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6097 6.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6097 17.6678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8097 3.0141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8097 13.7519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8267 8.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2067 8.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5867 8.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0307 7.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8038 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6507 6.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8267 18.8578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2067 19.4778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5867 18.8578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0307 17.8948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8038 17.0478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6507 16.8209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8097 0.2259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8097 10.9638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4018 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4018 13.1678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8048 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8048 10.7378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4018 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4018 11.5478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8048 6.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8048 16.9778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2007 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8207 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2007 2.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2007 11.7378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8207 12.3578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2007 12.9778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 9.9289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 9.5489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 1 9 2 0 0 0 0 2 20 1 0 0 0 0 2 24 1 0 0 0 0 3 21 1 0 0 0 0 3 25 1 0 0 0 0 4 14 1 0 0 0 0 4 80 1 0 0 0 0 5 15 1 0 0 0 0 5 81 1 0 0 0 0 6 88 1 0 0 0 0 7 89 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 10 56 1 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 11 57 1 0 0 0 0 12 26 1 0 0 0 0 12 30 1 0 0 0 0 12 72 1 0 0 0 0 13 27 1 0 0 0 0 13 31 1 0 0 0 0 13 73 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 50 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 24 1 0 0 0 0 22 26 2 0 0 0 0 22 28 1 0 0 0 0 23 25 1 0 0 0 0 23 27 2 0 0 0 0 23 29 1 0 0 0 0 24 36 2 0 0 0 0 25 37 2 0 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 28 30 2 0 0 0 0 28 58 1 0 0 0 0 29 31 2 0 0 0 0 29 59 1 0 0 0 0 30 42 1 0 0 0 0 31 43 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 36 40 1 0 0 0 0 36 74 1 0 0 0 0 37 41 1 0 0 0 0 37 75 1 0 0 0 0 38 40 2 0 0 0 0 38 76 1 0 0 0 0 39 41 2 0 0 0 0 39 77 1 0 0 0 0 40 78 1 0 0 0 0 41 79 1 0 0 0 0 42 82 1 0 0 0 0 42 83 1 0 0 0 0 42 84 1 0 0 0 0 43 85 1 0 0 0 0 43 86 1 0 0 0 0 43 87 1 0 0 0 0 M END $$$$ DR1028 Meprednisone -OEChem-05042004092D 55 58 0 1 0 0 0 0 0999 V2000 8.0319 1.2610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 0.5046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.4874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8566 2.4768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.0046 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.3931 -0.9954 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5271 -1.4954 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.3393 0.3094 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6610 -0.9954 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.3393 -1.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 -0.4954 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5271 0.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -1.5022 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5431 -2.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -3.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -2.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 0.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -0.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 -0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -3.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0465 1.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -1.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -2.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4587 -1.6119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0664 -1.8012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1980 -0.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.8670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -1.6093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2046 -1.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 0.9796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 0.9796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -3.1173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -2.4214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.0046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.6246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.0046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -3.5406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -3.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -1.1154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5429 -0.4954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 0.1246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4476 1.7210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 -0.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 0.1177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 -0.4975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 -0.3183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.7135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7757 2.4482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4502 1.7206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -1.1499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7928 3.0935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 46 1 0 0 0 0 2 16 2 0 0 0 0 3 20 2 0 0 0 0 4 25 1 0 0 0 0 4 55 1 0 0 0 0 5 27 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 20 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 21 1 0 0 0 0 12 33 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 19 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 24 2 0 0 0 0 20 25 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 26 2 0 0 0 0 23 50 1 0 0 0 0 24 27 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 M END $$$$ DR1029 Meprobamate -OEChem-05042004092D 33 32 0 0 0 0 0 0 0999 V2000 7.7331 -0.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.5490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.5490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 -1.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0261 0.7155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0261 -0.0815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 0.4259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 0.4259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -1.5240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -1.5240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -1.7251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8110 -1.9520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0380 -1.1051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4760 0.7845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4760 1.5815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0380 2.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1910 2.5860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 1.7390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -0.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.1690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.0710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 10 1 0 0 0 0 2 15 1 0 0 0 0 3 14 2 0 0 0 0 4 15 2 0 0 0 0 5 14 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 15 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 M END $$$$ DR1030 Mequitazine -OEChem-05042004092D 45 49 0 1 0 0 0 0 0999 V2000 4.6660 -3.1624 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5069 1.4774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.1624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0069 2.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.3376 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4980 0.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5277 2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2265 3.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4406 1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7265 2.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -3.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -3.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -1.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -2.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5199 1.9953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6130 -0.2770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3890 -0.5315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1154 0.0222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6056 3.1751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9113 2.6260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7542 3.5225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8858 3.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8222 1.6085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4053 0.9448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0671 1.8129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2542 2.6564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4540 0.4203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0555 -0.2700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -0.5077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -0.5077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -3.8170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -3.8170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -1.3295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.3295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -2.9952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.9952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 16 2 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 16 38 1 0 0 0 0 17 21 1 0 0 0 0 17 39 1 0 0 0 0 18 22 1 0 0 0 0 18 40 1 0 0 0 0 19 23 1 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 M END $$$$ DR1031 Mercaptopurine -OEChem-05042004262D 14 15 0 0 0 0 0 0 0999 V2000 2.8660 1.8100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.6147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.9947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 1.2040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 9 2 0 0 0 0 5 8 1 0 0 0 0 5 10 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 M END $$$$ DR1032 Mesalazine -OEChem-05042004192D 17 17 0 0 0 0 0 0 0999 V2000 2.0000 0.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 11 1 0 0 0 0 2 17 1 0 0 0 0 3 11 2 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 M CHG 1 1 -1 M END $$$$ DR1033 Mesoridazine -OEChem-05042004092D 52 55 0 1 0 0 0 0 0999 V2000 4.6660 -3.2327 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -1.2085 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 8.1923 -0.2085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 1.7673 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.6660 -1.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.2673 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6660 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0680 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -1.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0641 -1.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2631 0.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8781 1.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2766 1.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1894 0.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5880 -0.3153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2766 2.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8781 3.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7219 3.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3234 2.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1985 3.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4015 3.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2766 -0.3403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8781 0.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7580 1.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 0.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3780 0.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7562 -2.2433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6022 -2.0131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3720 -1.1670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 3 2 0 0 0 0 2 21 1 0 0 0 0 2 26 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 17 22 2 0 0 0 0 18 21 2 0 0 0 0 18 43 1 0 0 0 0 19 24 1 0 0 0 0 19 44 1 0 0 0 0 20 23 2 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 2 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M END $$$$ DR1034 Mestranol -OEChem-05042004232D 49 52 0 1 0 0 0 0 0999 V2000 8.8960 1.8849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -2.4238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2572 0.6286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2572 -0.3714 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3912 -0.8714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2034 0.9333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5251 -0.3714 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3912 1.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2034 -0.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 0.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7870 0.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4072 -1.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2572 1.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6151 -0.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5092 -2.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6071 -1.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0134 1.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6883 -0.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6717 -2.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7404 -0.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8235 2.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3471 -1.2167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1305 -1.2908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2612 0.0536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7897 1.6035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9926 1.6035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9524 -1.2431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7408 -0.9854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3131 1.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 0.5209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2479 -0.2862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2479 0.5433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6252 -2.4934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0164 -1.7974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8772 1.6286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2572 2.2486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6372 1.6286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1119 -2.9167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9101 -2.9136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3117 2.3449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7002 0.3057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6741 -3.0896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2071 -0.5260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3257 2.4696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3121 -1.3847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.6084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 -2.4562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 1 0 0 0 1 42 1 0 0 0 0 2 21 1 0 0 0 0 2 23 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 1 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 24 1 6 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 25 1 1 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 26 1 6 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 17 22 3 0 0 0 0 18 20 2 0 0 0 0 18 43 1 0 0 0 0 19 21 2 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 M END $$$$ DR1036 Metamfetamine -OEChem-05042003522D 26 26 0 1 0 0 0 0 0999 V2000 3.7320 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 1 8 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 9 1 0 0 0 0 6 19 1 0 0 0 0 7 10 2 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 11 2 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 M END $$$$ DR1037 Metamizole sodium -OEChem-05042004152D 38 38 0 1 0 0 0 0 0999 V2000 5.0289 2.6739 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2100 4.3965 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 5.5202 -1.1177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6167 3.4830 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2199 3.2617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8379 2.0861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.8087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.3965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 0.9514 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.2601 0.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 0.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4411 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 0.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8424 0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -2.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -2.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -3.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -3.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -4.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0104 2.3109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 1.5182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1739 1.3158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 1.4530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1707 0.5869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -0.5281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -1.3093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 -1.7074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7776 0.2302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4590 0.7820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9072 1.4634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -2.5865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -2.5865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -4.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -4.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -5.0165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 13 1 0 0 0 0 3 12 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 20 1 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 22 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 M CHG 2 2 1 4 -1 M END $$$$ DR1039 Methadone -OEChem-05042004002D 50 51 0 1 0 0 0 0 0999 V2000 7.1454 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9397 -0.3008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6454 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6454 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7057 0.3420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6454 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6454 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6454 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5321 1.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1454 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7794 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5115 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5115 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7794 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 -1.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1454 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7794 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5115 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5115 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7794 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6454 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6454 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2200 -0.4510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7531 0.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1231 0.5541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1427 1.4345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4244 1.9374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9215 1.2192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5628 -1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2531 -1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2425 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0484 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0484 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2425 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2120 0.6239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 0.2533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -0.5414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5027 -1.3931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2209 -1.8961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7239 -1.1779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1454 -1.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7654 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1454 -0.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2425 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0484 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0484 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2425 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6454 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6454 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 5 2 1 6 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 9 1 0 0 0 0 5 26 1 0 0 0 0 6 11 2 0 0 0 0 6 13 1 0 0 0 0 7 12 2 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 17 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 18 1 0 0 0 0 11 32 1 0 0 0 0 12 19 1 0 0 0 0 12 33 1 0 0 0 0 13 20 2 0 0 0 0 13 34 1 0 0 0 0 14 21 2 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 22 2 0 0 0 0 18 45 1 0 0 0 0 19 23 2 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 M END $$$$ DR1041 Methamphetamine hydrochloride -OEChem-05042004252D 28 27 0 1 0 0 0 0 0999 V2000 5.6720 2.8285 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 4.1200 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4030 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 4.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 4.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 3.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 3.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4450 4.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 5.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4450 5.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 5.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 6.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6720 2.8285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 3 2 1 1 0 0 0 2 9 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 10 1 0 0 0 0 7 20 1 0 0 0 0 8 11 2 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 12 2 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 M END $$$$ DR1042 Methaqualone -OEChem-05042004232D 35 36 0 0 0 0 0 0 0999 V2000 3.1014 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 3.6448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 5.1448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 6.6448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9338 4.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 6.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 5.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 4.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9338 3.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 6.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7998 5.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4418 4.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9338 6.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7998 3.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4418 6.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 3.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6659 4.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6659 3.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 5.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 6.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7998 5.7648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 3.9902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2438 6.1078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4708 6.9548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6238 7.1817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7998 2.5248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 7.2994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7578 3.6817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5309 2.8348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3778 2.6078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2028 4.9548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2028 3.3348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.8119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.4777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1014 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 8 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 9 1 0 0 0 0 5 11 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 9 14 2 0 0 0 0 9 16 1 0 0 0 0 10 15 2 0 0 0 0 11 17 1 0 0 0 0 11 21 1 0 0 0 0 12 19 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 18 1 0 0 0 0 14 26 1 0 0 0 0 15 20 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 18 2 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 20 2 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 M END $$$$ DR1043 Methionine -OEChem-05042004232D 20 19 0 1 0 0 0 0 0999 V2000 2.8660 -1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 8 1 0 0 0 0 2 20 1 0 0 0 0 3 8 2 0 0 0 0 6 4 1 6 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 M END $$$$ DR1045 Methotrexate -OEChem-05042003542D 55 57 0 1 0 0 0 0 0999 V2000 15.5875 -0.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1196 -1.2637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7273 1.2262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5759 -3.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8439 -3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 1.7496 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 12.9914 0.2329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 1.2424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 3.3117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.2771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.7771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 3.2771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8555 -0.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.8516 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5312 1.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7157 -1.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7991 1.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2593 0.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1234 -0.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5273 0.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3991 1.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7234 0.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3914 -0.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2632 1.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 1.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6709 2.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7118 -2.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 2.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8579 0.3496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2414 -1.1604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6373 -1.8522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3259 -1.8838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9300 -1.1920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9938 0.8529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3988 0.7795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1958 0.7764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9892 -0.0617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4015 2.3629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3890 -0.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8013 1.5475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2909 2.7472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6733 3.3696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0509 2.7520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4708 3.1100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1256 0.0308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5735 -3.8971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.0329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -0.0329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 3.8971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.9671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 50 1 0 0 0 0 2 20 2 0 0 0 0 3 23 2 0 0 0 0 4 28 1 0 0 0 0 4 51 1 0 0 0 0 5 28 2 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 6 27 1 0 0 0 0 14 7 1 6 0 0 0 7 20 1 0 0 0 0 7 39 1 0 0 0 0 8 26 1 0 0 0 0 8 30 2 0 0 0 0 9 29 1 0 0 0 0 9 31 2 0 0 0 0 10 31 1 0 0 0 0 10 33 2 0 0 0 0 11 32 2 0 0 0 0 11 33 1 0 0 0 0 12 32 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 13 33 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 28 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 26 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 22 25 2 0 0 0 0 22 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 29 2 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 M END $$$$ DR1047 Methoxsalen -OEChem-05042004092D 24 26 0 0 0 0 0 0 0999 V2000 7.3424 0.0721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3424 -1.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9260 -0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -2.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5350 -2.1267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5460 -0.7327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 -1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7062 1.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 2.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0862 2.3043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 3 9 1 0 0 0 0 3 16 1 0 0 0 0 4 15 2 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 10 17 1 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 14 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 M END $$$$ DR1048 Methoxyflurane -OEChem-05042004092D 12 11 0 0 0 0 0 0 0999 V2000 5.4641 -0.3170 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 0.5490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -1.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.8539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 7 1 0 0 0 0 3 6 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 M END $$$$ DR1049 Methoxyphenamine -OEChem-05042004092D 30 30 0 1 0 0 0 0 0999 V2000 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 11 12 2 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 M END $$$$ DR1050 Methsuximide -OEChem-05042004242D 28 29 0 1 0 0 0 0 0999 V2000 4.5388 -0.5784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4511 2.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 1.1816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.2306 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6420 1.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9511 0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4511 1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0850 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8171 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2111 1.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0850 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8171 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3320 1.7186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0756 0.9295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 0.5112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -0.2700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 -0.6681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5481 -0.9594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3540 -0.9594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4027 0.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8008 1.6822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0195 2.0803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5481 -2.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3540 -2.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -3.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 9 2 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 10 13 1 0 0 0 0 10 21 1 0 0 0 0 11 14 2 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 15 2 0 0 0 0 13 26 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 M END $$$$ DR1051 Methyldopa -OEChem-05042004082D 28 28 0 1 0 0 0 0 0999 V2000 6.0010 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 2.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9450 0.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1720 0.9440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0150 2.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9450 2.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 26 1 0 0 0 0 2 10 2 0 0 0 0 3 13 1 0 0 0 0 3 27 1 0 0 0 0 4 15 1 0 0 0 0 4 28 1 0 0 0 0 6 5 1 1 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 12 24 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 M END $$$$ DR1052 Methylergometrine -OEChem-05042004292D 50 53 0 1 0 0 0 0 0999 V2000 3.7398 0.3119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 3.8086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2719 0.3117 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.2599 -3.8785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 1.8153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2558 -0.7298 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3898 -1.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1219 -1.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4718 0.3186 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3739 0.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1219 -2.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3898 -2.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2558 -2.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4798 -0.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2719 -3.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1436 0.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6038 0.8153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7398 -3.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4798 -2.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3739 -4.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4718 -3.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.3119 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8680 1.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7282 3.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9952 -0.3105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7324 -1.3375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3339 -0.6472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4706 0.9386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7748 1.3123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9766 1.3154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9465 -1.0392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4474 0.2611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6841 1.1054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8399 1.3421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3576 -2.9564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9465 -2.4205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5459 -4.4286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3762 -4.9191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1357 2.1273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9337 -4.0862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2678 2.6240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4712 1.3321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2683 1.3352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3392 3.2066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9380 3.8953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 2.8434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 2.6132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 1.7671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 4.4286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 24 1 0 0 0 0 2 50 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 16 1 0 0 0 0 4 15 1 0 0 0 0 4 18 1 0 0 0 0 4 38 1 0 0 0 0 5 17 1 0 0 0 0 22 5 1 1 0 0 0 5 40 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 1 0 0 0 7 12 1 0 0 0 0 7 14 2 0 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 1 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 18 2 0 0 0 0 12 13 2 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 14 32 1 0 0 0 0 15 20 2 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 19 21 2 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 M END $$$$ DR1054 Methylphenidate -OEChem-05042004092D 36 37 0 1 0 0 0 0 0999 V2000 3.7320 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 2.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 2.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 13 15 2 0 0 0 0 13 30 1 0 0 0 0 14 16 2 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 M END $$$$ DR1056 Methylprednisolone -OEChem-05042004262D 57 60 0 1 0 0 0 0 0999 V2000 8.0319 2.3480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 1.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0465 2.9775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8722 2.1609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.0917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 0.0917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -0.4083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 0.0917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 1.3964 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5271 1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 1.0917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 -0.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -0.4151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9229 0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -1.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -1.9775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -1.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 1.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 0.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 0.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6489 -2.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -0.7535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -0.8276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 0.5167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 2.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 2.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 1.7117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -0.7799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -0.5222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 1.0064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -2.0302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -1.3343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1087 -2.2886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 2.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.7117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 2.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 0.5801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 1.2048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 0.5896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 0.7688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4476 2.8081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 2.2117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 -2.9799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6513 -3.5975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2689 -2.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -2.6264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7146 1.0611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5074 1.1431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -0.0628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4382 1.9078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 6 0 0 0 1 48 1 0 0 0 0 12 2 1 1 0 0 0 2 49 1 0 0 0 0 3 20 2 0 0 0 0 4 25 1 0 0 0 0 4 57 1 0 0 0 0 5 27 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 18 1 1 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 28 1 6 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 29 1 1 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 30 1 6 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 19 1 0 0 0 0 14 21 1 1 0 0 0 14 22 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 6 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 24 2 0 0 0 0 20 25 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 26 2 0 0 0 0 22 47 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 27 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 M END $$$$ DR1064 Methyltestosterone -OEChem-05042004222D 52 55 0 1 0 0 0 0 0999 V2000 9.1493 1.8120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.9209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -0.0791 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -0.5791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -0.0791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 1.2257 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 1.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -0.5859 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 -0.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 0.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -1.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -1.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0319 2.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -0.9243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -0.9984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 0.3459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.8959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.8959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -0.9507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -0.6930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 1.5035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 0.8133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.0062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.8357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -2.2010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -1.5051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.9209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.5409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.9209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -2.6243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -2.6212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 0.4448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 0.4602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6219 2.3678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8414 2.7672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4420 1.9867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 0.4093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 1.0340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 0.4188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7153 1.5589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 0.0355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -0.6512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -2.7972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 1 0 0 0 1 49 1 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 1 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 23 1 6 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 24 1 1 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 25 1 6 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 1 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 21 2 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 M END $$$$ DR1065 Methyprylon -OEChem-05042004092D 30 30 0 1 0 0 0 0 0999 V2000 2.0000 0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8660 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 0.6015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 1.3985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8147 1.2120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1244 1.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.3291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6120 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 9 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 M END $$$$ DR1066 Metipranolol -OEChem-05042004052D 49 49 0 1 0 0 0 0 0999 V2000 3.7320 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 6 1 0 0 0 0 2 43 1 0 0 0 0 3 14 1 0 0 0 0 3 21 1 0 0 0 0 4 21 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 12 14 2 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 30 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 M END $$$$ DR1068 Metoclopramide hydrochloride -OEChem-05042004012D 44 43 0 0 0 0 0 0 0999 V2000 7.8671 1.3100 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.4650 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 3.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 4.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 7.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 4.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 0.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 6.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 7.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 7.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 5.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 8.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 8.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 4.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0791 5.7274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4776 6.4177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9451 7.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3437 7.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3905 7.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7890 7.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7890 6.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3905 5.7023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5380 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3531 8.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 9.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1131 8.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6210 8.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 9.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3810 8.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5380 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6720 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2269 3.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8469 2.2731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 4.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 44 1 0 0 0 0 3 16 1 0 0 0 0 3 21 1 0 0 0 0 4 14 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 30 1 0 0 0 0 7 19 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 11 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 12 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 13 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 20 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 M END $$$$ DR1071 Metoprolol succinate -OEChem-05042004232D 102101 0 1 0 0 0 0 0999 V2000 2.2690 8.7869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5390 6.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 10.7869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5390 8.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.2869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 1.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5701 14.6569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2400 15.1569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7041 16.1569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1060 13.6569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 11.7869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2711 9.5369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 10.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2711 8.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 10.2869 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.4050 8.0369 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8671 12.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1371 10.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 9.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4050 7.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 13.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 11.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1371 11.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0031 9.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 7.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5390 5.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5390 3.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 4.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5390 2.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 7.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 5.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 7.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4050 5.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4050 4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 2.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 2.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8070 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8380 14.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9720 15.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7041 15.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1060 14.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2131 10.2043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6116 10.8946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4831 7.9543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8816 8.6446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 10.9069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 7.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 12.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6002 10.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 12.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 9.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 8.7043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 9.3946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6171 6.4543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0156 7.1446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4871 13.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 13.9069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2471 13.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4231 11.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2700 11.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0431 12.3239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7571 11.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1371 11.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5171 11.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6931 9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5400 9.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3131 10.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 11.4069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5390 9.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 4.2043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8796 4.8946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7511 1.9543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1496 2.6446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 7.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 5.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 7.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9420 5.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 5.9769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 3.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 5.9769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9420 3.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 4.8695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 4.1793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4609 2.6196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0624 1.9293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 3.3239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4970 1.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1170 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4395 14.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2366 14.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3706 15.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5735 15.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1070 14.9669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7030 14.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 25 1 0 0 0 0 2 20 1 0 0 0 0 2 26 1 0 0 0 0 3 15 1 0 0 0 0 3 73 1 0 0 0 0 4 16 1 0 0 0 0 4 74 1 0 0 0 0 5 39 1 0 0 0 0 5 41 1 0 0 0 0 6 40 1 0 0 0 0 6 42 1 0 0 0 0 7 45 1 0 0 0 0 7101 1 0 0 0 0 8 46 1 0 0 0 0 8102 1 0 0 0 0 9 45 2 0 0 0 0 10 46 2 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 11 55 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 56 1 0 0 0 0 13 15 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 16 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 19 1 0 0 0 0 15 51 1 0 0 0 0 16 20 1 0 0 0 0 16 52 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 53 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 18 54 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 23 67 1 0 0 0 0 23 68 1 0 0 0 0 23 69 1 0 0 0 0 24 70 1 0 0 0 0 24 71 1 0 0 0 0 24 72 1 0 0 0 0 25 31 2 0 0 0 0 25 33 1 0 0 0 0 26 32 2 0 0 0 0 26 34 1 0 0 0 0 27 29 1 0 0 0 0 27 35 2 0 0 0 0 27 37 1 0 0 0 0 28 30 1 0 0 0 0 28 36 2 0 0 0 0 28 38 1 0 0 0 0 29 39 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 30 40 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 31 35 1 0 0 0 0 31 79 1 0 0 0 0 32 36 1 0 0 0 0 32 80 1 0 0 0 0 33 37 2 0 0 0 0 33 81 1 0 0 0 0 34 38 2 0 0 0 0 34 82 1 0 0 0 0 35 83 1 0 0 0 0 36 84 1 0 0 0 0 37 85 1 0 0 0 0 38 86 1 0 0 0 0 39 87 1 0 0 0 0 39 88 1 0 0 0 0 40 89 1 0 0 0 0 40 90 1 0 0 0 0 41 91 1 0 0 0 0 41 92 1 0 0 0 0 41 93 1 0 0 0 0 42 94 1 0 0 0 0 42 95 1 0 0 0 0 42 96 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 97 1 0 0 0 0 43 98 1 0 0 0 0 44 46 1 0 0 0 0 44 99 1 0 0 0 0 44100 1 0 0 0 0 M END $$$$ DR1072 Metoprolol tartrate -OEChem-05042004112D 104103 0 1 0 0 0 0 0999 V2000 2.2690 9.0969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5390 6.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 11.0969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5390 8.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.5969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 1.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8380 16.4669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9720 13.9669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5701 15.4669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2400 14.9669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7041 13.9669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1060 16.4669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 12.0969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2711 9.5369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 11.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2711 8.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 10.5969 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.4050 8.0369 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8671 12.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1371 10.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 9.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4050 7.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 13.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 12.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1371 11.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0031 9.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 8.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5390 5.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5390 3.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5390 2.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 7.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 5.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 7.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4050 5.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4050 4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 2.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 3.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8070 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8380 15.4669 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9720 14.9669 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7041 14.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1060 15.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2131 10.5143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6116 11.2046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4831 7.9543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8816 8.6446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 11.2169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 7.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 12.9069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6002 10.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 12.4069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 9.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 9.0143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 9.7046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6171 6.4543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0156 7.1446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4871 13.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 14.2169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2471 13.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4231 11.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2700 11.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0431 12.6339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7571 11.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1371 11.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5171 11.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6931 9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5400 9.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3131 10.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 11.7169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5390 9.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 4.5143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8796 5.2046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7511 1.9543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1496 2.6446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 7.9069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 5.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 7.9069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9420 5.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 6.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 3.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 6.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9420 3.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 5.1795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 4.4893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4609 2.6196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0624 1.9293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 3.6339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4970 1.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1170 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3750 15.7769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5090 14.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3750 16.7769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4351 13.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1070 15.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7030 15.2769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 27 1 0 0 0 0 2 22 1 0 0 0 0 2 28 1 0 0 0 0 3 17 1 0 0 0 0 3 75 1 0 0 0 0 4 18 1 0 0 0 0 4 76 1 0 0 0 0 5 41 1 0 0 0 0 5 43 1 0 0 0 0 6 42 1 0 0 0 0 6 44 1 0 0 0 0 45 7 1 1 0 0 0 7101 1 0 0 0 0 46 8 1 1 0 0 0 8102 1 0 0 0 0 9 47 1 0 0 0 0 9103 1 0 0 0 0 10 48 1 0 0 0 0 10104 1 0 0 0 0 11 47 2 0 0 0 0 12 48 2 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 13 57 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 14 58 1 0 0 0 0 15 17 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 18 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 21 1 0 0 0 0 17 53 1 0 0 0 0 18 22 1 0 0 0 0 18 54 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 19 55 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 20 56 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 25 71 1 0 0 0 0 26 72 1 0 0 0 0 26 73 1 0 0 0 0 26 74 1 0 0 0 0 27 33 2 0 0 0 0 27 35 1 0 0 0 0 28 34 2 0 0 0 0 28 36 1 0 0 0 0 29 31 1 0 0 0 0 29 37 2 0 0 0 0 29 39 1 0 0 0 0 30 32 1 0 0 0 0 30 38 2 0 0 0 0 30 40 1 0 0 0 0 31 41 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 32 42 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 33 37 1 0 0 0 0 33 81 1 0 0 0 0 34 38 1 0 0 0 0 34 82 1 0 0 0 0 35 39 2 0 0 0 0 35 83 1 0 0 0 0 36 40 2 0 0 0 0 36 84 1 0 0 0 0 37 85 1 0 0 0 0 38 86 1 0 0 0 0 39 87 1 0 0 0 0 40 88 1 0 0 0 0 41 89 1 0 0 0 0 41 90 1 0 0 0 0 42 91 1 0 0 0 0 42 92 1 0 0 0 0 43 93 1 0 0 0 0 43 94 1 0 0 0 0 43 95 1 0 0 0 0 44 96 1 0 0 0 0 44 97 1 0 0 0 0 44 98 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 45 99 1 0 0 0 0 46 48 1 0 0 0 0 46100 1 0 0 0 0 M END $$$$ DR1073 Metronidazole -OEChem-05042004092D 21 21 0 0 0 0 0 0 0999 V2000 5.3692 -1.8644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5835 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5352 -0.0638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 0.6356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 2.1744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 0.9143 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5032 -0.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 1.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 1.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 -0.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 2.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 0.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8926 -0.2568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2912 -0.9470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9798 -0.9721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5813 -0.2818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6388 2.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0717 0.3247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8530 0.7228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4549 1.5040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9062 -2.1744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 21 1 0 0 0 0 2 6 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 9 11 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 M CHG 2 2 -1 6 1 M END $$$$ DR1077 Mexazolam -OEChem-05042004092D 40 43 0 1 0 0 0 0 0999 V2000 6.2495 -2.0710 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9390 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5176 -1.2538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3155 2.8225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2826 0.1648 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.8816 1.9216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3816 -0.2691 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9677 -0.5555 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4959 -1.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4807 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5051 1.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8183 -1.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9589 -0.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2582 1.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8816 1.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7281 -0.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2522 -1.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8211 -1.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2676 1.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7304 -0.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4986 0.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6889 -2.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2577 -1.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6916 -2.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1738 0.0293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3222 -2.0256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0695 -1.6658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0637 0.8707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8917 1.6245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0410 -1.0375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5734 -0.3408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8767 0.1916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8731 -1.1582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6126 2.4802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5521 -0.4620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1367 2.0681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9069 0.9445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9579 -3.3811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6395 -1.8004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 -3.2600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 20 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 4 15 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 34 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 15 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 19 1 0 0 0 0 16 20 2 0 0 0 0 16 33 1 0 0 0 0 17 22 2 0 0 0 0 18 23 1 0 0 0 0 18 35 1 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 21 37 1 0 0 0 0 22 24 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 M END $$$$ DR1079 Mexiletine hydrochloride -OEChem-05042004002D 32 31 0 1 0 0 0 0 0999 V2000 6.5380 2.8700 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 3.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 5.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.1200 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1350 4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 3.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 4.2277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5790 6.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 5.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9590 5.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3110 2.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 2.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6910 3.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 3.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 2.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 6.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5380 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 12 2 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 M END $$$$ DR1080 Mianserin -OEChem-05042004092D 40 43 0 1 0 0 0 0 0999 V2000 4.5438 -0.7951 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.8430 -1.9740 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.6428 -0.3612 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7732 -0.9347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6376 -1.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4203 0.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7815 -2.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4447 -0.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0438 1.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0438 1.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6673 0.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0146 -2.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3880 0.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1973 -1.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6782 2.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6578 0.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6494 2.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1950 -0.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4268 0.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0674 -0.1303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5255 -0.3663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1708 -1.0815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8984 -2.3950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2364 -1.6718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4209 -2.9302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 -2.8675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6024 1.6645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9058 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6674 -2.0205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5010 -2.8814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3619 -3.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0071 0.2639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0524 -1.6842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0704 2.8511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7887 1.5420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3866 1.8098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4252 3.1121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6478 -1.2055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0185 0.4185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 6 13 2 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 16 2 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 14 19 1 0 0 0 0 14 34 1 0 0 0 0 15 18 1 0 0 0 0 15 35 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 M END $$$$ DR1082 Mibefradil -OEChem-05042004222D 74 77 0 1 0 0 0 0 0999 V2000 13.4601 3.9276 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0640 2.4035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0640 4.1355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 4.1355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0640 0.6714 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.0752 -1.1637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4691 -1.9684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0640 2.4035 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9300 1.9035 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0640 3.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9300 0.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5640 1.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7960 2.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9300 3.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7960 3.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5640 1.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7960 0.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0640 0.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6899 1.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6899 3.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5960 2.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5640 3.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5960 3.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 0.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5640 -0.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5640 -0.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5640 3.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5640 -0.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0640 -1.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0640 4.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4669 1.5935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8519 3.9861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4534 3.2958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4669 1.2135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4563 0.9269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1466 1.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3285 4.3784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5314 4.3784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6716 2.1480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9813 1.7495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4860 -0.1335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3329 0.0935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1060 0.9404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7540 0.9404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5270 0.0935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3740 -0.1335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6828 1.2488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6828 4.5581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1317 2.0706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1716 1.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4813 0.8835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0270 -0.5046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8740 -0.7316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1009 0.1154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4563 -0.8052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1466 -0.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9813 3.0574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6716 2.6589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6716 0.4160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9813 0.0174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6612 -0.7022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0640 4.7555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4440 4.1355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0640 3.5155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.9455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.9455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 8 2 1 6 0 0 0 2 22 1 0 0 0 0 3 22 2 0 0 0 0 4 27 1 0 0 0 0 4 30 1 0 0 0 0 5 16 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 29 1 0 0 0 0 6 31 1 0 0 0 0 6 67 1 0 0 0 0 7 29 2 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 6 0 0 0 9 13 1 0 0 0 0 9 37 1 0 0 0 0 10 14 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 40 1 0 0 0 0 12 16 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 15 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 20 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 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9.4051 9.3878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7439 8.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5476 5.8880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7885 6.9293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6034 -0.1758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3137 -0.9020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3809 8.5569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1841 -1.7406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8944 -2.4668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3434 11.3491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7777 -3.2738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3081 -6.4494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5423 -4.2687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0491 -7.4688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2833 -5.2882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6984 -8.6574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9841 -7.9133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3201 -8.2022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0345 -8.9463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0777 -10.2744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3634 -9.5303 0.0000 H 0 0 0 0 0 0 0 0 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1 0 0 0 0 59 63 1 0 0 0 0 59123 1 0 0 0 0 62127 1 0 0 0 0 62128 1 0 0 0 0 62129 1 0 0 0 0 63 65 2 0 0 0 0 63 66 1 0 0 0 0 64 69 1 0 0 0 0 65 67 1 0 0 0 0 65136 1 0 0 0 0 66 68 2 0 0 0 0 66137 1 0 0 0 0 67 70 2 0 0 0 0 68 70 1 0 0 0 0 68138 1 0 0 0 0 69 71 2 0 0 0 0 69 72 1 0 0 0 0 71 73 1 0 0 0 0 71139 1 0 0 0 0 72 74 2 0 0 0 0 72140 1 0 0 0 0 73 75 2 0 0 0 0 73142 1 0 0 0 0 74 75 1 0 0 0 0 74143 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 2 0 0 0 0 77145 1 0 0 0 0 78 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 80 82 1 0 0 0 0 80146 1 0 0 0 0 81 83 2 0 0 0 0 81147 1 0 0 0 0 82 84 2 0 0 0 0 82148 1 0 0 0 0 83 84 1 0 0 0 0 83149 1 0 0 0 0 85 86 1 0 0 0 0 85150 1 0 0 0 0 85151 1 0 0 0 0 86 87 1 0 0 0 0 86152 1 0 0 0 0 86153 1 0 0 0 0 87 88 1 0 0 0 0 87154 1 0 0 0 0 87155 1 0 0 0 0 88 89 1 0 0 0 0 88156 1 0 0 0 0 88157 1 0 0 0 0 89158 1 0 0 0 0 89159 1 0 0 0 0 89160 1 0 0 0 0 M END $$$$ DR1084 Miconazole -OEChem-05042004092D 39 41 0 1 0 0 0 0 0999 V2000 4.5981 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 3.2888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0052 2.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3871 2.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 3.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5948 2.1462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7975 2.1462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0606 3.7904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 19 1 0 0 0 0 3 21 1 0 0 0 0 4 25 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 16 2 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 13 31 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 20 2 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 19 2 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 20 36 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 37 1 0 0 0 0 23 25 2 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 M END $$$$ DR1086 Midazolam hydrochloride -OEChem-05042004092D 38 40 0 0 0 0 0 0 0999 V2000 3.0142 3.4514 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.5365 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4783 5.9676 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8516 2.1244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3516 4.3151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9659 0.9630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9507 2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7526 2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7281 3.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9751 3.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3516 4.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9876 1.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4377 1.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1981 1.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7376 3.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9177 5.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2660 0.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2004 2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9686 3.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4811 6.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9205 5.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0472 6.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4866 6.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0500 7.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5337 3.2642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3617 4.0180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0522 1.9202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3430 1.2353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6067 4.4616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8368 0.8948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8186 0.0182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6952 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7475 1.7140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5713 4.7785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3964 7.4555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8684 6.2381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7810 7.5766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 3.5365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 38 1 0 0 0 0 3 20 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 27 1 0 0 0 0 14 18 2 0 0 0 0 14 28 1 0 0 0 0 15 19 2 0 0 0 0 15 29 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 34 1 0 0 0 0 22 24 1 0 0 0 0 22 35 1 0 0 0 0 23 24 2 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 M END $$$$ DR1088 Midodrine -OEChem-05042004092D 36 36 0 1 0 0 0 0 0999 V2000 3.7320 0.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0600 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 -1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.5477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 2.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 26 1 0 0 0 0 2 10 1 0 0 0 0 2 17 1 0 0 0 0 3 12 1 0 0 0 0 3 18 1 0 0 0 0 4 15 2 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 5 23 1 0 0 0 0 6 16 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 M END $$$$ DR1089 CCRIS-9277 -OEChem-05042003582D 29 30 0 1 0 0 0 0 0999 V2000 8.1424 0.4947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -1.1147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.1900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 1.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1868 -0.7247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1868 0.1047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 M END $$$$ DR1090 Midostaurin -OEChem-05042004312D 73 81 0 1 0 0 0 0 0999 V2000 7.8657 2.3172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0638 -1.4246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1408 0.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9248 1.6176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4637 -0.6474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1477 1.2320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3731 -0.0555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8084 -1.1645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3879 0.3687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1162 -0.4260 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1290 1.3346 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3390 0.2034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6974 1.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4485 -0.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7905 0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1056 -1.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8134 0.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4906 -1.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6467 -0.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8069 1.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4176 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1328 -1.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4891 -0.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7473 1.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9504 -1.7443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6748 -2.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5238 -0.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5915 2.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5930 -3.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1143 -1.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5375 2.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6660 0.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1728 -1.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8265 -3.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7921 -3.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3660 3.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3455 3.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7001 0.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4413 -0.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9930 1.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4753 -0.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0270 0.8411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7682 -0.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5498 -0.6781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9090 2.1556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9242 0.6641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0896 1.2593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7164 1.7566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2456 -0.4368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8072 -1.1961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0478 -0.7577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3496 -2.2187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5206 -2.1912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0990 -2.0478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0026 3.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1739 -3.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7132 -1.1818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 -1.6203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5154 -0.8609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1218 2.1157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3910 -1.3766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 -2.4310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6204 -2.1600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8914 -1.3262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3423 -3.6892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8901 -4.2873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2440 4.2830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8141 3.7463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8797 -1.0115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1534 1.6988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3149 -1.4308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5886 1.2795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1693 -0.2853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 10 2 1 6 0 0 0 2 33 1 0 0 0 0 3 27 2 0 0 0 0 4 32 2 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 18 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 12 7 1 6 0 0 0 7 30 1 0 0 0 0 7 32 1 0 0 0 0 8 25 1 0 0 0 0 8 27 1 0 0 0 0 8 61 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 1 0 0 0 10 12 1 0 0 0 0 10 44 1 0 0 0 0 11 13 1 0 0 0 0 11 45 1 6 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 21 1 0 0 0 0 16 22 2 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 21 1 0 0 0 0 18 26 2 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 24 1 0 0 0 0 20 28 2 0 0 0 0 21 29 2 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 23 27 1 0 0 0 0 24 31 2 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 34 1 0 0 0 0 26 54 1 0 0 0 0 28 36 1 0 0 0 0 28 55 1 0 0 0 0 29 35 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 37 1 0 0 0 0 31 60 1 0 0 0 0 32 38 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 34 35 2 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 36 37 2 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 39 69 1 0 0 0 0 40 42 2 0 0 0 0 40 70 1 0 0 0 0 41 43 2 0 0 0 0 41 71 1 0 0 0 0 42 43 1 0 0 0 0 42 72 1 0 0 0 0 43 73 1 0 0 0 0 M END $$$$ DR1091 Mifepristone -OEChem-05042004202D 67 71 0 1 0 0 0 0 0999 V2000 8.7010 1.3054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -3.0032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 -0.9509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 -1.4509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0084 0.3538 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 0.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 -1.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 -0.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 -0.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2122 -2.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4201 -1.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3142 -3.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4121 -2.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8184 0.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4933 -0.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4767 -3.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5454 -1.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5370 -2.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6285 1.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4385 2.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1521 -1.7961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9355 -1.8702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.0240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.0240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7574 -1.8226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5458 -1.5649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0529 -0.8656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0529 -0.0362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4302 -3.0728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8214 -2.3769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 1.0491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 1.0491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9169 -3.4962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7151 -3.4931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1167 1.7654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9015 -0.4270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1034 -0.4116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4791 -3.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3408 -0.8363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9338 -1.5230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.8591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.2391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8021 1.6107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9407 2.4765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0749 2.6152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 3.0491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 3.0491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.2391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.0122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 1 0 0 0 1 49 1 0 0 0 0 2 25 2 0 0 0 0 3 29 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 1 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 33 1 6 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 34 1 1 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 8 11 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 1 0 0 0 11 39 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 21 2 0 0 0 0 19 26 3 0 0 0 0 20 22 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 25 1 0 0 0 0 21 52 1 0 0 0 0 22 25 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 27 1 0 0 0 0 23 55 1 0 0 0 0 24 28 2 0 0 0 0 24 56 1 0 0 0 0 26 30 1 0 0 0 0 27 29 2 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 M END $$$$ DR1092 Miltefosine -OEChem-05042004072D 73 72 0 1 0 0 0 0 0999 V2000 16.7224 0.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 17.5885 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2224 0.8660 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 17.2224 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.9282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0526 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6865 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6865 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7190 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9220 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7426 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5895 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3626 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.2235 0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9965 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1496 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1496 -0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3765 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2235 -1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0560 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8530 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 6 16 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 17 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 18 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 24 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 22 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 23 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 25 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 26 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 27 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 M CHG 2 4 -1 6 1 M END $$$$ DR1093 Minaprine -OEChem-05042004092D 44 46 0 0 0 0 0 0 0999 V2000 2.8660 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 12 2 0 0 0 0 5 15 2 0 0 0 0 6 9 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 19 21 2 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 M END $$$$ DR1095 Minoxidil -OEChem-05042004092D 30 31 0 0 0 0 0 0 0999 V2000 4.2690 -2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 3.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 3.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 2.5473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 3.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 3.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 2.5473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 1.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 1.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 1.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 1.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -1.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 30 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 12 2 0 0 0 0 3 15 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 14 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 15 2 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 26 1 0 0 0 0 M END $$$$ DR1096 Miocamycin -OEChem-05042004162D 134136 0 1 0 0 0 0 0999 V2000 7.0981 -3.1273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8301 -1.1273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5622 -1.1273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2320 -1.6273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5622 -3.1273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.6273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -1.1273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4861 1.2554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5405 -1.1187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9405 3.5729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7905 1.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8661 2.0817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -4.3593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.3727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9422 2.4644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2577 -0.8926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3403 2.9100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8301 -4.1273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8301 -3.1273 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9641 -2.6273 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6962 -2.6273 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9641 -1.6273 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6962 -1.6273 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5000 -2.6273 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5622 -0.1273 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2320 -2.6273 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3660 -3.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6383 0.2554 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5000 -1.6273 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3660 -1.1273 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4861 0.2554 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5078 1.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 -1.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7144 1.8556 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0000 -3.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8449 -0.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4099 -0.1273 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6962 -4.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 -4.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3232 2.6490 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2033 0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7230 1.7251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9211 0.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3146 2.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3521 1.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0728 1.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7680 0.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4643 -1.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9234 3.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9490 3.7034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5949 -2.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2488 3.0056 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7680 1.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9148 3.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5150 3.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5236 3.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5664 4.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5187 -2.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2459 3.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2932 -3.4373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4272 -2.3173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6962 -3.2473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 -1.0073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2331 -1.9373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0777 -0.4717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2320 -3.2473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9675 -3.6022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7646 -3.6022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0655 0.4927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -1.0073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9030 -0.8173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9705 0.5999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1225 1.1659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7450 1.8197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4081 -0.5903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5611 -0.8173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7881 -1.6642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5540 1.2568 0.0000 H 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0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8039 1.1104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4292 -0.3481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5519 1.9456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6621 1.2185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8890 2.0654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0421 2.2924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1574 0.4804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 -0.2099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.4933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6861 3.8846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9755 -2.4658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4607 -3.0981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6127 2.5036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3880 1.3727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7680 1.9927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1479 1.3727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1521 2.6085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0771 4.1057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4209 4.4569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2863 4.5474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1392 4.8645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3291 5.2001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9936 4.3900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2815 -3.4483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0916 -3.1128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7560 -2.3027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2932 2.4636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8641 3.1291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1986 3.7000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20 1 1 6 0 0 0 26 1 1 1 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 23 3 1 1 0 0 0 25 3 1 1 0 0 0 4 26 1 0 0 0 0 4 30 1 0 0 0 0 21 5 1 6 0 0 0 5 89 1 0 0 0 0 24 6 1 1 0 0 0 6 45 1 0 0 0 0 29 7 1 1 0 0 0 7 46 1 0 0 0 0 31 8 1 1 0 0 0 8 48 1 0 0 0 0 37 9 1 1 0 0 0 9 51 1 0 0 0 0 41 10 1 1 0 0 0 10 54 1 0 0 0 0 11 44 2 0 0 0 0 12 49 1 0 0 0 0 12 56 1 0 0 0 0 13 45 2 0 0 0 0 14 46 2 0 0 0 0 15 49 2 0 0 0 0 16 51 2 0 0 0 0 17 54 2 0 0 0 0 19 18 1 1 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 64 1 0 0 0 0 20 22 1 0 0 0 0 20 65 1 0 0 0 0 21 23 1 0 0 0 0 21 66 1 0 0 0 0 22 33 1 1 0 0 0 22 67 1 0 0 0 0 23 68 1 0 0 0 0 24 27 1 0 0 0 0 24 29 1 0 0 0 0 24 35 1 0 0 0 0 25 28 1 0 0 0 0 25 31 1 0 0 0 0 25 69 1 0 0 0 0 26 27 1 0 0 0 0 26 70 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 28 32 1 0 0 0 0 28 36 1 1 0 0 0 28 73 1 0 0 0 0 29 30 1 0 0 0 0 29 74 1 0 0 0 0 30 40 1 6 0 0 0 30 75 1 0 0 0 0 31 37 1 0 0 0 0 31 76 1 0 0 0 0 32 34 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 34 41 1 0 0 0 0 34 43 1 1 0 0 0 34 82 1 0 0 0 0 35 83 1 0 0 0 0 35 84 1 0 0 0 0 35 85 1 0 0 0 0 36 44 1 0 0 0 0 36 86 1 0 0 0 0 36 87 1 0 0 0 0 37 42 1 0 0 0 0 37 88 1 0 0 0 0 38 90 1 0 0 0 0 38 91 1 0 0 0 0 38 92 1 0 0 0 0 39 93 1 0 0 0 0 39 94 1 0 0 0 0 39 95 1 0 0 0 0 40 96 1 0 0 0 0 40 97 1 0 0 0 0 40 98 1 0 0 0 0 41 47 1 0 0 0 0 41 99 1 0 0 0 0 42 49 1 0 0 0 0 42100 1 0 0 0 0 42101 1 0 0 0 0 43102 1 0 0 0 0 43103 1 0 0 0 0 43104 1 0 0 0 0 44105 1 0 0 0 0 45 52 1 0 0 0 0 46 50 1 0 0 0 0 47 53 2 0 0 0 0 47106 1 0 0 0 0 48107 1 0 0 0 0 48108 1 0 0 0 0 48109 1 0 0 0 0 50 57 1 0 0 0 0 50110 1 0 0 0 0 50111 1 0 0 0 0 51 55 1 0 0 0 0 52112 1 0 0 0 0 52113 1 0 0 0 0 52114 1 0 0 0 0 53 58 1 0 0 0 0 53115 1 0 0 0 0 54 61 1 0 0 0 0 55 62 1 0 0 0 0 55116 1 0 0 0 0 55117 1 0 0 0 0 56 59 1 0 0 0 0 56 63 1 1 0 0 0 56118 1 0 0 0 0 57119 1 0 0 0 0 57120 1 0 0 0 0 57121 1 0 0 0 0 58 60 2 0 0 0 0 58122 1 0 0 0 0 59 60 1 0 0 0 0 59123 1 0 0 0 0 59124 1 0 0 0 0 60125 1 0 0 0 0 61126 1 0 0 0 0 61127 1 0 0 0 0 61128 1 0 0 0 0 62129 1 0 0 0 0 62130 1 0 0 0 0 62131 1 0 0 0 0 63132 1 0 0 0 0 63133 1 0 0 0 0 63134 1 0 0 0 0 M END $$$$ DR1097 Mirabegron -OEChem-05042004312D 52 54 0 1 0 0 0 0 0999 V2000 9.1448 6.1012 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.6012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.8988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.6012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9757 4.4920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6394 5.1307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1012 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 -0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1667 5.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6448 5.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.0186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -1.7089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -2.5186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -3.2089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.6838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.9936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.9112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.0888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.0888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.7088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.7088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.9112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.2212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.2088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.2912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.7212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.9112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 4.9814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 4.2911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7060 6.3082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0038 5.6322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8916 4.5643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 11 2 1 6 0 0 0 2 43 1 0 0 0 0 3 24 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 36 1 0 0 0 0 5 16 1 0 0 0 0 5 24 1 0 0 0 0 5 44 1 0 0 0 0 6 26 1 0 0 0 0 6 28 2 0 0 0 0 7 28 1 0 0 0 0 7 51 1 0 0 0 0 7 52 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 15 18 2 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 2 0 0 0 0 27 50 1 0 0 0 0 M END $$$$ DR1098 Mirtazapine -OEChem-05042004092D 39 42 0 1 0 0 0 0 0999 V2000 4.5438 -0.7951 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.8430 -1.9740 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.1973 -1.0814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6428 -0.3612 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7732 -0.9347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6376 -1.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7815 -2.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4203 0.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4447 -0.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0438 1.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0438 1.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6673 0.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0146 -2.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3880 0.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6782 2.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6578 0.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6494 2.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4268 0.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1950 -0.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0674 -0.1303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5255 -0.3663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1708 -1.0815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8984 -2.3950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2364 -1.6718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4209 -2.9302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 -2.8675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6024 1.6645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9058 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6674 -2.0205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5010 -2.8814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3619 -3.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0071 0.2639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0704 2.8511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7887 1.5420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3866 1.8098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4252 3.1121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0185 0.4185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6478 -1.2055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 3 9 1 0 0 0 0 3 20 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 16 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 17 1 0 0 0 0 14 33 1 0 0 0 0 15 18 1 0 0 0 0 15 34 1 0 0 0 0 16 19 2 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 M END $$$$ DR1100 KAD-1229 -OEChem-05042003542D 48 50 0 1 0 0 0 0 0999 V2000 6.7619 1.4636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 1.4636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 0.5976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.5976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 0.0976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6783 1.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.2685 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2619 -1.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 0.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -1.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -2.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -0.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -2.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -0.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2619 -1.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8220 1.9428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8220 -0.7477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2156 1.7115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 1.9692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 -0.7741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2156 -0.5164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 2.0725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 2.0725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.8774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.8774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 1.6802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.9899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.2052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -0.4851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 -0.4805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 -0.8790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4519 -0.8054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6793 -1.3466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3695 -1.7451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4519 -2.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4519 0.2685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 2.0005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0719 -2.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0719 0.2685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8819 -1.1345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 17 1 0 0 0 0 2 45 1 0 0 0 0 3 17 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 24 1 6 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 25 1 6 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 15 14 1 1 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 20 22 2 0 0 0 0 20 44 1 0 0 0 0 21 23 2 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 M END $$$$ DR1101 Glinsuna -OEChem-05042004272D 101102 0 1 0 0 0 0 0999 V2000 9.9444 7.8800 0.0000 Ca 0 2 0 0 0 0 0 0 0 0 0 0 8.4444 12.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4444 5.2819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4444 8.7460 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.9444 9.6120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4444 7.0139 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.9444 6.1479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 7.4086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5955 14.8171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9444 11.3440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4444 3.5498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4146 10.8440 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4146 11.8440 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7763 1.9750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6424 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3608 10.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3608 12.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5486 10.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5486 12.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0393 2.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4332 3.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7763 0.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5084 1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6826 10.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6826 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6424 0.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5084 0.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9444 11.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9444 4.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4444 10.4780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9444 4.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4444 10.4780 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4444 5.2819 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9444 11.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4444 5.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9444 9.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9444 6.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9444 11.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9444 4.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4444 10.4780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4444 12.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9444 4.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4444 3.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4444 10.4780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4444 12.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4444 3.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9444 2.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9444 11.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9444 2.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5046 9.9988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5046 12.6893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9994 1.6302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3294 2.9755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1098 9.9724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8982 10.2301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8982 12.4580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1098 12.7157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1500 9.8691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9471 9.8691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9471 12.8190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1500 12.8190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5028 2.9528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6739 2.1412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0496 3.5128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4323 4.0668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1658 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5643 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1190 1.8673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7204 2.5576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0720 10.9517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4705 10.2614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4705 12.4267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0720 11.7364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2438 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0409 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7204 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1190 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8618 10.2660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5521 9.8674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3618 4.2038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0521 3.8053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1344 9.9411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1344 5.8188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0521 11.9546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3618 11.5561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5521 5.8924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8618 5.4939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1344 9.9411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1344 12.7470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6344 4.9528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0644 3.5498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7544 9.9411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7544 12.7470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8244 3.5498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2544 2.1469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5644 11.3440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6344 2.1469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 7.7186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.7186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1324 15.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0585 15.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 28 2 0 0 0 0 3 29 2 0 0 0 0 4 36 1 0 0 0 0 5 36 2 0 0 0 0 6 37 1 0 0 0 0 7 37 2 0 0 0 0 8 98 1 0 0 0 0 8 99 1 0 0 0 0 9100 1 0 0 0 0 9101 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 28 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 12 50 1 1 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 13 51 1 1 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 14 22 1 0 0 0 0 14 52 1 6 0 0 0 15 21 1 0 0 0 0 15 23 1 0 0 0 0 15 53 1 6 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 24 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 19 25 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 21 64 1 0 0 0 0 21 65 1 0 0 0 0 22 26 1 0 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 23 27 1 0 0 0 0 23 68 1 0 0 0 0 23 69 1 0 0 0 0 24 25 1 0 0 0 0 24 70 1 0 0 0 0 24 71 1 0 0 0 0 25 72 1 0 0 0 0 25 73 1 0 0 0 0 26 27 1 0 0 0 0 26 74 1 0 0 0 0 26 75 1 0 0 0 0 27 76 1 0 0 0 0 27 77 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 31 33 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 32 34 1 0 0 0 0 32 36 1 6 0 0 0 32 82 1 0 0 0 0 33 35 1 0 0 0 0 33 37 1 6 0 0 0 33 83 1 0 0 0 0 34 38 1 0 0 0 0 34 84 1 0 0 0 0 34 85 1 0 0 0 0 35 39 1 0 0 0 0 35 86 1 0 0 0 0 35 87 1 0 0 0 0 38 40 2 0 0 0 0 38 41 1 0 0 0 0 39 42 2 0 0 0 0 39 43 1 0 0 0 0 40 44 1 0 0 0 0 40 88 1 0 0 0 0 41 45 2 0 0 0 0 41 89 1 0 0 0 0 42 46 1 0 0 0 0 42 90 1 0 0 0 0 43 47 2 0 0 0 0 43 91 1 0 0 0 0 44 48 2 0 0 0 0 44 92 1 0 0 0 0 45 48 1 0 0 0 0 45 93 1 0 0 0 0 46 49 2 0 0 0 0 46 94 1 0 0 0 0 47 49 1 0 0 0 0 47 95 1 0 0 0 0 48 96 1 0 0 0 0 49 97 1 0 0 0 0 M CHG 3 1 2 4 -1 6 -1 M END $$$$ DR1102 Mitoxantrone -OEChem-05042004092D 60 62 0 0 0 0 0 0 0999 V2000 4.6660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9176 2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9176 -2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9603 6.5643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9603 -6.5643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4144 2.0346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4144 -2.0346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1232 4.0545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1232 -4.0545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 -2.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2631 3.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2631 -3.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1117 5.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1117 -5.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9719 5.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9719 -5.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8740 2.3384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8740 -2.3384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4934 1.9645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8839 2.6593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8839 -2.6593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4934 -1.9645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0443 4.1246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6538 3.4298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6538 -3.4298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0443 -4.1246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6637 3.7507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6637 -3.7507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8929 5.6345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5024 4.9397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5024 -4.9397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8929 -5.6345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3843 2.3508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3843 -2.3508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1906 4.9843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5812 5.6791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5812 -5.6791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1906 -4.9843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4936 6.8805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4936 -6.8805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 18 2 0 0 0 0 3 23 1 0 0 0 0 3 53 1 0 0 0 0 4 24 1 0 0 0 0 4 54 1 0 0 0 0 5 31 1 0 0 0 0 5 59 1 0 0 0 0 6 32 1 0 0 0 0 6 60 1 0 0 0 0 7 13 1 0 0 0 0 7 21 1 0 0 0 0 7 35 1 0 0 0 0 8 14 1 0 0 0 0 8 22 1 0 0 0 0 8 36 1 0 0 0 0 9 25 1 0 0 0 0 9 29 1 0 0 0 0 9 47 1 0 0 0 0 10 26 1 0 0 0 0 10 30 1 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 23 2 0 0 0 0 16 18 1 0 0 0 0 16 24 2 0 0 0 0 19 20 2 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 25 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 26 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 28 2 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 29 31 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 32 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 M END $$$$ DR1103 RO-111163 -OEChem-05042004092D 35 36 0 0 0 0 0 0 0999 V2000 2.8660 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 12 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 31 1 0 0 0 0 6 9 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 10 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 11 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 15 17 2 0 0 0 0 15 33 1 0 0 0 0 16 18 2 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 M END $$$$ DR1104 Modafinil -OEChem-05042004092D 34 35 0 1 0 0 0 0 0999 V2000 3.7320 0.3450 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.8660 -0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.2373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 1.9276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 3 19 2 0 0 0 0 4 19 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 19 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 13 1 0 0 0 0 9 23 1 0 0 0 0 10 14 1 0 0 0 0 10 24 1 0 0 0 0 11 15 2 0 0 0 0 11 25 1 0 0 0 0 12 16 2 0 0 0 0 12 26 1 0 0 0 0 13 17 2 0 0 0 0 13 27 1 0 0 0 0 14 18 2 0 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 16 18 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END $$$$ DR1105 Molsidomine -OEChem-05042004182D 31 32 0 0 0 0 0 0 0999 V2000 3.4499 4.3965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9499 -0.1424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 -2.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 -1.9694 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.4499 2.3965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4499 1.3965 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2589 0.8087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3621 -0.9514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3159 2.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5839 2.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3159 3.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5839 3.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6409 0.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9499 -0.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 -1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -3.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5280 2.3139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9265 3.0042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9733 3.0042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3718 2.3139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9265 3.7888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5280 4.4791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3718 4.4791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9733 3.7888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0512 1.0003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0185 -4.0335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1018 -3.2408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -4.0321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 -4.8981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.7609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 14 2 0 0 0 0 13 26 1 0 0 0 0 16 17 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 M CHG 2 4 -1 6 1 M END $$$$ DR1107 Mometasone furoate -OEChem-05042004112D 65 69 0 1 0 0 0 0 0999 V2000 5.0182 -0.8385 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.8722 0.4647 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0319 0.6518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 -0.1045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5576 1.1994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1931 1.9370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6058 3.2944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -0.6045 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -1.6045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -2.1045 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -1.6045 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 -0.2998 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 -1.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 -1.1045 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -0.6045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7510 -2.1114 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5431 -3.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -3.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -3.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 0.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -1.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4163 -1.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -1.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -3.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -2.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2415 1.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -3.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4996 2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5210 2.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0225 2.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6930 3.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -2.4497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -2.5238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -2.4761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -2.2185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 0.3704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 0.3704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2046 -0.5522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.0155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -3.7264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -3.0305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 0.3955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.0155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 0.3955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -4.1497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -4.1467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -1.7245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5429 -1.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -0.4845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0005 -0.9615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2087 -0.5848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8320 -1.3766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 -0.9274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 0.5155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -4.3227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7146 -0.6351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5074 -0.5532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -1.7590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2679 1.5278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4060 3.0266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5651 4.3094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 6 0 0 0 2 28 1 0 0 0 0 13 3 1 6 0 0 0 3 30 1 0 0 0 0 17 4 1 1 0 0 0 4 58 1 0 0 0 0 5 23 2 0 0 0 0 6 30 2 0 0 0 0 7 31 2 0 0 0 0 8 32 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 1 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 36 1 6 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 37 1 1 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 24 1 6 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 22 1 0 0 0 0 18 25 1 1 0 0 0 18 26 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 27 2 0 0 0 0 23 28 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 29 2 0 0 0 0 26 57 1 0 0 0 0 27 31 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 31 1 0 0 0 0 29 62 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 34 35 2 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 M END $$$$ DR1109 FO-611 -OEChem-05042004162D 65 63 0 0 0 0 0 0 0999 V2000 0.5369 5.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3001 1.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8982 0.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9292 8.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0632 7.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9292 9.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 5.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0632 6.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 4.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 4.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 5.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7953 9.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 6.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 5.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7953 10.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 5.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 4.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6613 11.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0321 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1661 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1413 7.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5398 8.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8512 8.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4526 7.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7172 9.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3187 8.9873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1316 5.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3346 5.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4685 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2656 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2753 6.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6738 6.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2006 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9976 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 5.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6025 5.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0073 9.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4058 9.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9851 6.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5866 5.9873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8637 5.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0666 5.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5335 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5832 11.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1847 10.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7341 4.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 3.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6675 5.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8705 5.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9713 10.5580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1982 11.4049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3513 11.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4306 1.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6336 1.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7676 0.1451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5646 0.1451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4351 0.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8982 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 58 1 0 0 0 0 2 22 2 0 0 0 0 3 24 1 0 0 0 0 3 65 1 0 0 0 0 4 23 1 0 0 0 0 4 63 1 0 0 0 0 4 64 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 13 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 14 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 17 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 18 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 19 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 20 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 21 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 20 22 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 23 24 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 M END $$$$ DR1111 Montelukast sodium -OEChem-05042004012D 77 80 0 1 0 0 0 0 0999 V2000 2.0000 -1.7742 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.4583 -1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 17.6545 -1.7500 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 16.7885 -1.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 15.9224 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0564 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1904 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6904 -2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6904 -2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3244 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0564 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9224 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5923 -1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5923 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7263 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7263 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4583 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3244 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1904 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5923 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3244 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5923 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6904 2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6904 0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4583 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -1.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7980 -3.2266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2730 -2.4040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1078 -2.4040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5827 -3.2266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7229 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9258 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4549 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6579 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1292 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3803 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9817 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6704 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0689 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2632 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0554 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4573 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8613 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0554 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2273 1.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0004 2.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1534 2.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1534 0.6940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3804 -0.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2273 0.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4583 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5933 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -2.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 0.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 0.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 4 13 1 0 0 0 0 5 13 2 0 0 0 0 6 24 1 0 0 0 0 6 71 1 0 0 0 0 7 34 2 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 14 15 1 1 0 0 0 14 16 1 0 0 0 0 14 51 1 0 0 0 0 15 17 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 22 2 0 0 0 0 18 56 1 0 0 0 0 19 23 1 0 0 0 0 19 57 1 0 0 0 0 20 21 1 0 0 0 0 20 25 2 0 0 0 0 21 24 1 0 0 0 0 21 27 2 0 0 0 0 22 26 1 0 0 0 0 22 29 1 0 0 0 0 23 26 2 0 0 0 0 23 58 1 0 0 0 0 24 30 1 0 0 0 0 24 31 1 0 0 0 0 25 28 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 27 32 1 0 0 0 0 27 61 1 0 0 0 0 28 32 2 0 0 0 0 28 62 1 0 0 0 0 29 33 2 0 0 0 0 29 69 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 70 1 0 0 0 0 33 34 1 0 0 0 0 33 72 1 0 0 0 0 34 35 1 0 0 0 0 35 37 2 0 0 0 0 35 73 1 0 0 0 0 36 38 2 0 0 0 0 36 39 1 0 0 0 0 37 38 1 0 0 0 0 37 74 1 0 0 0 0 38 40 1 0 0 0 0 39 41 2 0 0 0 0 39 75 1 0 0 0 0 40 42 2 0 0 0 0 40 76 1 0 0 0 0 41 42 1 0 0 0 0 42 77 1 0 0 0 0 M CHG 2 3 1 4 -1 M END $$$$ DR1112 Morphine -OEChem-05042004172D 40 44 0 1 0 0 0 0 0999 V2000 2.2314 0.0528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1607 -0.9511 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.6897 -0.4755 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5133 -0.9511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3370 -0.4755 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -0.9511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2392 0.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3370 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5918 0.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9022 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5133 -1.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 -2.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8418 -1.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 1.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 2.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0597 -1.6022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6284 -1.2740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0496 -1.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3760 0.8266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6795 0.4887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9476 0.3679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5490 1.0581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1840 0.4057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4989 0.8349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 -2.2122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 -2.9977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3879 -2.1055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.1371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2957 -1.2609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 2.2122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 2.9977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 14 2 1 6 0 0 0 2 39 1 0 0 0 0 3 20 1 0 0 0 0 3 40 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 1 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 22 1 1 0 0 0 7 11 1 0 0 0 0 7 23 1 6 0 0 0 8 14 1 0 0 0 0 8 24 1 1 0 0 0 9 12 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 31 1 0 0 0 0 15 17 2 0 0 0 0 15 32 1 0 0 0 0 16 20 2 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 21 2 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 21 38 1 0 0 0 0 M END $$$$ DR1116 Moxidectin -OEChem-05042004312D 99103 0 1 0 0 0 0 0999 V2000 8.6663 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7095 5.1939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8602 4.6897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 4.2742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0682 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 3.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8003 -0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3083 4.2847 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9343 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2022 2.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8003 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9343 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 3.7708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0682 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -2.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8003 -2.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9343 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 2.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7031 5.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 2.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 4.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3984 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2644 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2644 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3362 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6779 4.8548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3237 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7222 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1982 0.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 1.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1988 1.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4018 1.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4024 0.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7222 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3237 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8647 3.4618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2033 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3372 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 1.5954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3047 5.3242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6337 5.7904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7444 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1429 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2776 4.9018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1803 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4203 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2444 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2261 2.7616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0024 1.9138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8502 1.6901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.9662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9954 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9954 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7084 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9353 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0884 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0090 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6104 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8614 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 3.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9544 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8013 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5744 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1524 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9124 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7784 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0184 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5744 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8013 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9544 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0262 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7993 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6462 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 11 2 1 6 0 0 0 2 21 1 0 0 0 0 3 12 1 0 0 0 0 3 26 1 0 0 0 0 4 14 1 0 0 0 0 4 27 1 0 0 0 0 10 5 1 6 0 0 0 5 65 1 0 0 0 0 19 6 1 1 0 0 0 6 73 1 0 0 0 0 7 27 2 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 23 2 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 47 1 6 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 16 1 0 0 0 0 14 50 1 6 0 0 0 15 24 1 0 0 0 0 15 27 1 0 0 0 0 15 51 1 1 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 28 1 0 0 0 0 17 54 1 6 0 0 0 18 23 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 25 1 0 0 0 0 19 57 1 0 0 0 0 20 26 1 0 0 0 0 20 31 2 0 0 0 0 21 22 1 0 0 0 0 21 29 1 6 0 0 0 21 58 1 0 0 0 0 22 23 1 0 0 0 0 22 30 1 1 0 0 0 22 59 1 0 0 0 0 24 25 2 0 0 0 0 24 60 1 0 0 0 0 25 32 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 28 33 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 34 2 0 0 0 0 29 35 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 36 1 0 0 0 0 31 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 37 2 0 0 0 0 33 74 1 0 0 0 0 34 40 1 0 0 0 0 34 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 36 41 2 0 0 0 0 36 79 1 0 0 0 0 37 38 1 0 0 0 0 37 42 1 0 0 0 0 38 39 1 0 0 0 0 38 80 1 0 0 0 0 38 81 1 0 0 0 0 39 41 1 0 0 0 0 39 43 1 6 0 0 0 39 82 1 0 0 0 0 40 44 1 0 0 0 0 40 45 1 0 0 0 0 40 83 1 0 0 0 0 41 84 1 0 0 0 0 42 85 1 0 0 0 0 42 86 1 0 0 0 0 42 87 1 0 0 0 0 43 88 1 0 0 0 0 43 89 1 0 0 0 0 43 90 1 0 0 0 0 44 91 1 0 0 0 0 44 92 1 0 0 0 0 44 93 1 0 0 0 0 45 94 1 0 0 0 0 45 95 1 0 0 0 0 45 96 1 0 0 0 0 46 97 1 0 0 0 0 46 98 1 0 0 0 0 46 99 1 0 0 0 0 M END $$$$ DR1117 BMS-298585 -OEChem-05042003592D 66 69 0 0 0 0 0 0 0999 V2000 6.6227 -2.2785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3080 -4.6149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3548 3.7215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6227 3.7215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0868 1.7215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2208 3.2215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3548 7.7215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4888 2.2215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7861 -5.2730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7567 -3.7785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6227 1.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6227 0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8907 -4.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7567 -2.7785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6227 -1.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9771 -3.8717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4888 0.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7567 0.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4888 -0.7785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7567 -0.7785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3548 1.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8080 -5.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 -6.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7692 -2.8936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4888 3.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 -6.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 -7.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2208 2.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3548 4.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -8.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -8.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4888 5.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2208 5.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4888 6.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2208 6.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3548 6.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2208 8.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9688 -4.3611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3673 -3.6708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4107 2.3041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0121 1.6139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5446 -2.1959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1461 -2.8861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0257 0.5315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2198 0.5315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0257 -1.0885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2198 -1.0885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9562 1.2466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7533 1.2466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3757 -2.7647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6403 -2.2871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1628 -3.0225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 -5.9974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6056 -7.1386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -7.4773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 -8.6186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 -8.7879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9518 4.9115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7577 4.9115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9518 6.5315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7577 6.5315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6238 2.0315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5308 7.6846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7577 8.5315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9108 8.7585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 22 1 0 0 0 0 3 25 1 0 0 0 0 3 29 1 0 0 0 0 4 25 2 0 0 0 0 5 28 1 0 0 0 0 5 63 1 0 0 0 0 6 28 2 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 11 1 0 0 0 0 8 21 1 0 0 0 0 8 25 1 0 0 0 0 9 13 1 0 0 0 0 9 22 2 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 16 2 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 18 20 2 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 28 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 26 30 1 0 0 0 0 26 54 1 0 0 0 0 27 31 2 0 0 0 0 27 55 1 0 0 0 0 29 33 2 0 0 0 0 29 34 1 0 0 0 0 30 32 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 33 35 1 0 0 0 0 33 59 1 0 0 0 0 34 36 2 0 0 0 0 34 60 1 0 0 0 0 35 37 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 M END $$$$ DR1118 Mycophenolate mofetil -OEChem-05042004162D 62 64 0 0 0 0 0 0 0999 V2000 2.0000 -0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6542 -0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3812 1.6002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0706 -0.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0706 0.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.5473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 1.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 0.9276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.2373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 1.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 1.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8195 -1.5266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6080 -1.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6383 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -2.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8783 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 1.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 1.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7214 2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9063 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1463 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 22 1 0 0 0 0 2 24 1 0 0 0 0 3 18 1 0 0 0 0 3 29 1 0 0 0 0 4 19 1 0 0 0 0 4 31 1 0 0 0 0 5 20 1 0 0 0 0 5 59 1 0 0 0 0 6 24 2 0 0 0 0 7 29 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 18 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 14 22 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 20 2 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 27 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 26 2 0 0 0 0 23 48 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 30 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 M END $$$$ DR1119 Mycophenolic acid -OEChem-05042004122D 43 44 0 0 0 0 0 0 0999 V2000 11.8610 -0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5880 1.6002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2774 -0.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2774 0.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 1.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 1.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0264 -1.5266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8148 -1.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8451 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0851 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -0.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -0.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 1.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 1.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6210 1.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3810 1.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1131 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3531 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 11 1 0 0 0 0 2 22 1 0 0 0 0 3 12 1 0 0 0 0 3 39 1 0 0 0 0 4 15 2 0 0 0 0 5 23 1 0 0 0 0 5 43 1 0 0 0 0 6 23 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 12 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 13 16 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 16 18 2 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 23 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 M END $$$$ DR1120 N,N-dimethylformamide -OEChem-05042004232D 12 11 0 0 0 0 0 0 0999 V2000 4.5981 -0.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.9769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 M END $$$$ DR1121 GW-1000 -OEChem-05042004112D 106109 0 1 0 0 0 0 0999 V2000 7.5299 13.0769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7815 16.1115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8999 6.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4827 5.9464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3960 14.5769 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5299 15.0769 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3960 13.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3060 15.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6639 14.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3140 16.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5139 16.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4119 16.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8960 12.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3960 13.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6639 13.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7700 15.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7700 13.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4081 17.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8639 13.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8639 14.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9998 13.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4979 8.1200 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6319 7.6200 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1319 13.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4979 9.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6319 9.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7659 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7659 9.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6319 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2678 13.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4827 8.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3998 13.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7659 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4979 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8999 9.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8248 9.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1255 7.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6319 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7659 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4979 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6319 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 13.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7659 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7659 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8999 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8999 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1288 14.1462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2628 15.5076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5105 14.4984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9176 15.1851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9240 16.0145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5275 16.7074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9734 16.4222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3590 12.4009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2060 12.1739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4329 13.0209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3960 12.9569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0160 13.5769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3960 14.1969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7771 12.4223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0281 17.6485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4057 18.2661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7881 17.6438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3282 14.9098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6031 12.5763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4002 12.5793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2482 16.4277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7100 7.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1688 7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5286 14.0259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7315 14.0228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1085 9.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7100 9.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0304 10.0949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2334 10.0949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2290 7.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8711 12.5696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6681 12.5727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2099 10.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3629 9.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5899 9.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7965 14.0192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9995 14.0161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4074 9.0213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0368 9.8160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2422 9.4454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9135 6.9450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7361 7.6353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2290 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0349 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8440 3.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2425 3.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2237 13.5751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 12.7273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8478 12.5036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5538 3.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1553 3.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3629 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6948 5.3637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9779 1.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3765 2.2277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6878 2.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2893 1.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2799 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8999 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5199 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 67 1 0 0 0 0 3 33 1 0 0 0 0 3 98 1 0 0 0 0 4 34 1 0 0 0 0 4 99 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 47 1 6 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 48 1 1 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 10 12 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 11 12 2 0 0 0 0 11 53 1 0 0 0 0 12 18 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 13 56 1 0 0 0 0 14 57 1 0 0 0 0 14 58 1 0 0 0 0 14 59 1 0 0 0 0 15 17 2 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 60 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 18 63 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 64 1 0 0 0 0 21 24 1 0 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 22 31 1 1 0 0 0 22 68 1 0 0 0 0 23 27 1 0 0 0 0 23 29 1 0 0 0 0 23 69 1 0 0 0 0 24 30 1 0 0 0 0 24 70 1 0 0 0 0 24 71 1 0 0 0 0 25 26 1 0 0 0 0 25 72 1 0 0 0 0 25 73 1 0 0 0 0 26 28 1 0 0 0 0 26 74 1 0 0 0 0 26 75 1 0 0 0 0 27 28 2 0 0 0 0 27 76 1 0 0 0 0 28 35 1 0 0 0 0 29 33 2 0 0 0 0 29 34 1 0 0 0 0 30 32 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 31 36 1 0 0 0 0 31 37 2 0 0 0 0 32 42 1 0 0 0 0 32 82 1 0 0 0 0 32 83 1 0 0 0 0 33 39 1 0 0 0 0 34 40 2 0 0 0 0 35 79 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 36 84 1 0 0 0 0 36 85 1 0 0 0 0 36 86 1 0 0 0 0 37 87 1 0 0 0 0 37 88 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 39 89 1 0 0 0 0 40 90 1 0 0 0 0 41 43 1 0 0 0 0 41 91 1 0 0 0 0 41 92 1 0 0 0 0 42 93 1 0 0 0 0 42 94 1 0 0 0 0 42 95 1 0 0 0 0 43 44 1 0 0 0 0 43 96 1 0 0 0 0 43 97 1 0 0 0 0 44 45 1 0 0 0 0 44100 1 0 0 0 0 44101 1 0 0 0 0 45 46 1 0 0 0 0 45102 1 0 0 0 0 45103 1 0 0 0 0 46104 1 0 0 0 0 46105 1 0 0 0 0 46106 1 0 0 0 0 M END $$$$ DR1122 Nabumetone -OEChem-05042004102D 33 34 0 0 0 0 0 0 0999 V2000 9.8602 1.5068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 1.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -0.9923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.9923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.4576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.4576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 -1.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 -0.3502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4203 0.4720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2663 0.7022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0361 1.5483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 15 2 0 0 0 0 3 4 1 0 0 0 0 3 7 2 0 0 0 0 3 9 1 0 0 0 0 4 8 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 20 1 0 0 0 0 8 15 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 10 2 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 14 2 0 0 0 0 11 25 1 0 0 0 0 12 13 2 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 M END $$$$ DR1123 Dihydrocozymase -OEChem-05042004102D 73 77 0 1 0 0 0 0 0999 V2000 8.4752 2.2226 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 10.1980 2.4007 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 5.9405 0.4582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0400 1.1919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 2.7204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4026 0.9626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8069 3.6633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4211 2.2047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 1.6362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1109 1.9924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2852 2.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0615 1.4126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6063 3.3135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 3.0326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7897 1.4878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0283 -2.3767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.7997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5328 0.2188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.4092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5268 -3.2453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 1.7688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4026 0.9608 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9422 1.4582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9889 0.1508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7006 2.6689 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.4426 1.9985 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8337 2.1704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.0343 1.0857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7523 2.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9209 2.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0313 -0.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5328 0.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5298 -1.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5298 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0313 -0.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0283 -2.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 2.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 1.5137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 1.1757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -0.2884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1812 3.0075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6041 2.5971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3512 1.7811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6535 1.1171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 2.5580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 2.4760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2685 3.0922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4757 3.0102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 3.1804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3737 3.9145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6137 2.7940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4113 -0.6453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8437 0.7535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.6045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4211 -2.1254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1120 -1.7281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6513 -0.6509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.7945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8084 0.8466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2428 3.8157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.9145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.9145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2159 -3.7817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1468 -3.2464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 14 2 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 2 15 2 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 24 5 1 6 0 0 0 5 57 1 0 0 0 0 25 6 1 6 0 0 0 6 58 1 0 0 0 0 28 7 1 1 0 0 0 7 59 1 0 0 0 0 29 8 1 1 0 0 0 8 60 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 12 68 1 0 0 0 0 13 69 1 0 0 0 0 16 43 2 0 0 0 0 27 17 1 1 0 0 0 17 34 1 0 0 0 0 17 37 1 0 0 0 0 31 18 1 6 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 2 0 0 0 0 19 38 1 0 0 0 0 20 34 2 0 0 0 0 20 44 1 0 0 0 0 21 42 1 0 0 0 0 21 44 2 0 0 0 0 22 42 1 0 0 0 0 22 70 1 0 0 0 0 22 71 1 0 0 0 0 23 43 1 0 0 0 0 23 72 1 0 0 0 0 23 73 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 45 1 0 0 0 0 25 27 1 0 0 0 0 25 46 1 0 0 0 0 26 32 1 1 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 49 1 0 0 0 0 29 31 1 0 0 0 0 29 50 1 0 0 0 0 30 33 1 6 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 38 1 0 0 0 0 35 39 2 0 0 0 0 35 61 1 0 0 0 0 36 41 2 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 38 42 2 0 0 0 0 39 40 1 0 0 0 0 39 43 1 0 0 0 0 40 41 1 0 0 0 0 40 64 1 0 0 0 0 40 65 1 0 0 0 0 41 66 1 0 0 0 0 44 67 1 0 0 0 0 M END $$$$ DR1124 Naftopidil -OEChem-05042004112D 57 60 0 1 0 0 0 0 0999 V2000 6.3301 0.4827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.4827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9827 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 -3.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 3.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 5.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 3.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 5.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.5999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.9097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.9097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -2.5999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.0653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.5653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.7073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -5.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 2.8280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 5.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 6.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 3.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 5.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 44 1 0 0 0 0 2 13 1 0 0 0 0 2 19 1 0 0 0 0 3 14 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 13 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 21 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 21 27 2 0 0 0 0 22 26 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 28 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 29 1 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 M END $$$$ DR1126 Naloxegol oxalate -OEChem-05042004202D 107110 0 1 0 0 0 0 0999 V2000 15.9666 19.4919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8913 17.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7352 17.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7352 21.8412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8692 14.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1371 12.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2711 10.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5390 8.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 5.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9409 3.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0749 1.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 11.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 10.9806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 9.9806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 12.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8958 18.4880 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 17.4249 18.9635 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.2485 18.4880 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.0722 18.9635 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.6012 18.4880 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.9744 19.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4249 19.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2485 17.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6012 17.5369 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.0722 19.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4249 17.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3270 19.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2485 20.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6012 20.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5770 17.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2485 21.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6012 21.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4249 21.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7352 16.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5516 17.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8692 15.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2328 17.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0031 14.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0031 13.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1371 11.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2711 11.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4051 9.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4050 8.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5390 7.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 6.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8070 5.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8070 4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9409 2.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0749 2.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2089 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 10.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 11.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3636 18.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7848 18.2516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1112 20.2657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4147 19.9278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4606 16.9543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8591 17.6446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6012 16.9169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6828 19.8069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2842 20.4972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0263 16.5864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8234 16.5864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9191 19.8448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2341 20.2740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9990 17.1114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0566 17.4188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.8186 17.1849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7855 21.6512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4249 22.4368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9472 15.4543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3458 16.1446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.7336 18.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7352 22.4612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6571 16.1195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2586 15.4293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.0509 16.6549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.8371 17.3864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7911 14.6195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3926 13.9293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2152 12.4543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6137 13.1446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3492 10.9543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7477 11.6446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0590 11.6195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6605 10.9293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1930 10.1195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7945 9.4293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6171 7.9543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0156 8.6446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7511 6.4543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1496 7.1446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4609 7.1195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0624 6.4293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5949 5.6195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1964 4.9293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0190 3.4543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4176 4.1446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1530 1.9543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5515 2.6446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8629 2.6195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4643 1.9293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8989 1.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5189 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 11.1706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 11.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 29 1 0 0 0 0 18 2 1 1 0 0 0 2 66 1 0 0 0 0 24 3 1 6 0 0 0 3 34 1 0 0 0 0 4 32 1 0 0 0 0 4 74 1 0 0 0 0 5 36 1 0 0 0 0 5 38 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 51 1 0 0 0 0 12106 1 0 0 0 0 13 52 1 0 0 0 0 13107 1 0 0 0 0 14 51 2 0 0 0 0 15 52 2 0 0 0 0 16 19 1 0 0 0 0 16 27 1 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 1 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 25 1 0 0 0 0 19 53 1 6 0 0 0 20 24 1 0 0 0 0 20 54 1 1 0 0 0 21 27 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 23 26 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 26 1 0 0 0 0 24 59 1 0 0 0 0 25 28 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 31 1 0 0 0 0 29 32 2 0 0 0 0 30 35 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 33 2 0 0 0 0 31 69 1 0 0 0 0 32 33 1 0 0 0 0 33 70 1 0 0 0 0 34 36 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 35 37 2 0 0 0 0 35 73 1 0 0 0 0 36 75 1 0 0 0 0 36 76 1 0 0 0 0 37 77 1 0 0 0 0 37 78 1 0 0 0 0 38 39 1 0 0 0 0 38 79 1 0 0 0 0 38 80 1 0 0 0 0 39 81 1 0 0 0 0 39 82 1 0 0 0 0 40 41 1 0 0 0 0 40 83 1 0 0 0 0 40 84 1 0 0 0 0 41 85 1 0 0 0 0 41 86 1 0 0 0 0 42 43 1 0 0 0 0 42 87 1 0 0 0 0 42 88 1 0 0 0 0 43 89 1 0 0 0 0 43 90 1 0 0 0 0 44 45 1 0 0 0 0 44 91 1 0 0 0 0 44 92 1 0 0 0 0 45 93 1 0 0 0 0 45 94 1 0 0 0 0 46 47 1 0 0 0 0 46 95 1 0 0 0 0 46 96 1 0 0 0 0 47 97 1 0 0 0 0 47 98 1 0 0 0 0 48 49 1 0 0 0 0 48 99 1 0 0 0 0 48100 1 0 0 0 0 49101 1 0 0 0 0 49102 1 0 0 0 0 50103 1 0 0 0 0 50104 1 0 0 0 0 50105 1 0 0 0 0 51 52 1 0 0 0 0 M END $$$$ DR1127 Naloxone -OEChem-05042004172D 45 49 0 1 0 0 0 0 0999 V2000 2.2314 -0.2572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1561 -2.0271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1607 -1.2611 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.6897 -0.7855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5133 -1.2611 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3370 -0.7855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -1.2611 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2392 -0.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 0.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 -2.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3370 0.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5918 -0.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 0.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 -2.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8418 -1.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 1.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 2.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8164 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4976 -2.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6284 -1.5840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0496 -1.4975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3760 0.5166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6795 0.1787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7254 -2.7948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1239 -2.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9476 0.0579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5490 0.7481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1840 0.0957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4989 0.5249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2912 -3.1626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0882 -3.1626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2638 -2.6377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3215 -2.3303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0834 -2.5642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 1.9022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 2.6877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9984 -1.1766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3157 -3.0942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1019 -2.3627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 18 1 0 0 0 0 7 2 1 1 0 0 0 2 37 1 0 0 0 0 3 17 2 0 0 0 0 4 21 1 0 0 0 0 4 43 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 1 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 25 1 6 0 0 0 9 17 1 0 0 0 0 9 26 1 1 0 0 0 10 14 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 18 21 2 0 0 0 0 19 23 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 M END $$$$ DR1128 Naltrexone -OEChem-05042004182D 48 53 0 1 0 0 0 0 0999 V2000 2.2314 -0.2572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1561 -2.0271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1607 -1.2611 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.6897 -0.7855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5133 -1.2611 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3370 -0.7855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -1.2611 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2392 -0.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 0.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 -2.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5918 -0.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3370 0.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 0.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8418 -1.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 -2.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8164 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7724 -2.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5486 -1.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 1.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 2.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6284 -1.5840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0496 -1.4975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3760 0.5166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6795 0.1787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7254 -2.7948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1239 -2.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1840 0.0957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4989 0.5249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9476 0.0579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5490 0.7481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3215 -2.3303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0834 -2.5642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5260 -1.2216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2912 -3.1626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0882 -3.1626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6962 -2.6781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3916 -2.0311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1196 -0.8466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2115 -0.5678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2638 -2.6377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 1.9022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 2.6877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 20 1 0 0 0 0 7 2 1 1 0 0 0 2 45 1 0 0 0 0 3 19 2 0 0 0 0 4 24 1 0 0 0 0 4 48 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 1 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 14 1 0 0 0 0 8 26 1 6 0 0 0 9 19 1 0 0 0 0 9 27 1 1 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 15 2 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 38 1 0 0 0 0 20 24 2 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 25 47 1 0 0 0 0 M END $$$$ DR1129 Nandrolone -OEChem-05042004322D 46 49 0 1 0 0 0 0 0999 V2000 8.6500 2.1128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -0.1425 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3931 0.8575 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -0.6425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -0.1425 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 1.1623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 -0.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -0.6493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5431 -1.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -1.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -0.9877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -1.0618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 0.2825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9018 1.6016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.0141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -0.7564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 1.4401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 0.7499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7674 0.2005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -2.2644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -1.5685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.0572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.7723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.8575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.4775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.8575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -2.6877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -2.6846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 0.3814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 0.3968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2566 2.2406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -0.0279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -0.7146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -2.8606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 1 0 0 0 1 43 1 0 0 0 0 2 20 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 21 1 6 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 1 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 22 1 1 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 23 1 6 0 0 0 7 10 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 13 1 0 0 0 0 8 26 1 0 0 0 0 9 13 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 31 1 1 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 19 2 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 M END $$$$ DR1130 Naproxen -OEChem-05042003572D 31 32 0 1 0 0 0 0 0999 V2000 9.5312 1.5068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.9827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7610 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7610 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3991 1.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -0.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 -1.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 -1.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7538 -1.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7538 2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2028 -0.3502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0912 0.4720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9372 0.7022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7070 1.5483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 17 1 0 0 0 0 2 15 1 0 0 0 0 2 28 1 0 0 0 0 3 15 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 6 0 0 0 4 15 1 0 0 0 0 4 18 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 19 1 0 0 0 0 9 10 2 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 16 2 0 0 0 0 12 25 1 0 0 0 0 13 14 2 0 0 0 0 13 26 1 0 0 0 0 14 16 1 0 0 0 0 16 27 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 M END $$$$ DR1131 Naratriptan -OEChem-05042004112D 48 50 0 0 0 0 0 0 0999 V2000 3.7320 -0.6064 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 -1.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 0.2596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9404 2.0499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 -2.4111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3191 0.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6512 0.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2976 0.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9619 1.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6082 1.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 -0.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 -1.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2510 3.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 -0.3126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1043 1.1852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2687 0.4053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3181 -0.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9114 0.2677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9413 2.4634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3481 1.9310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1552 1.0136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9908 1.7935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2120 -1.6064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8404 2.8078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4437 3.5898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6617 3.1930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2010 -3.0004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.1314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.1314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -2.4164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -1.5813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.5813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.0694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.1433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 22 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 37 1 0 0 0 0 6 23 1 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 33 1 0 0 0 0 15 19 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 21 2 0 0 0 0 19 39 1 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 M END $$$$ DR1132 Nateglinide -OEChem-05042004172D 50 51 0 1 0 0 0 0 0999 V2000 2.5369 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9399 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9399 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9590 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5790 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 17 1 0 0 0 0 2 47 1 0 0 0 0 3 17 2 0 0 0 0 4 12 1 0 0 0 0 15 4 1 1 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 24 1 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 20 22 2 0 0 0 0 20 46 1 0 0 0 0 21 23 2 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 M END $$$$ DR1134 Nebivolol hydrochloride -OEChem-05042003532D 56 58 0 1 0 0 0 0 0999 V2000 6.4942 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13.9885 5.8667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.8667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.4583 3.8425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5301 3.8425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7263 2.8425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2622 2.8425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9942 3.8425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5923 4.3425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3961 4.3425 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7263 3.8425 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2622 3.8425 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5923 5.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3961 5.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8602 4.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1282 4.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4583 5.8425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5301 5.8425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3244 5.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6641 5.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3244 4.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6641 4.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2183 5.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7702 5.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2183 3.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7702 3.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1244 5.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8641 5.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1244 4.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8641 4.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5923 3.4925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1323 4.7675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1893 3.5325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7252 3.5325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3802 5.9251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9817 5.2349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0067 5.2349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6082 5.9251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2588 4.8175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4617 4.8175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5267 4.8175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7297 4.8175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8569 6.3175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0598 6.3175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9286 6.3175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1316 6.3175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9942 3.2225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2632 2.5325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7991 2.5325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2111 6.4971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7773 6.4971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2111 3.1879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7773 3.1879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6601 4.0096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3284 4.0096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4942 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 56 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 4 9 1 0 0 0 0 4 21 1 0 0 0 0 5 10 1 0 0 0 0 5 22 1 0 0 0 0 11 6 1 1 0 0 0 6 48 1 0 0 0 0 12 7 1 6 0 0 0 7 49 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 47 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 6 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 6 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 23 50 1 0 0 0 0 24 28 2 0 0 0 0 24 51 1 0 0 0 0 25 29 2 0 0 0 0 25 52 1 0 0 0 0 26 30 2 0 0 0 0 26 53 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 M END $$$$ DR1135 Nefazodone -OEChem-05042004122D 65 68 0 0 0 0 0 0 0999 V2000 2.0000 -6.1283 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8255 3.5353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3548 5.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.1283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 3.0741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3776 1.4649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5686 2.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 2.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9535 3.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0413 2.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9480 4.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4480 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3493 5.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9371 4.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7560 6.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9316 4.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7506 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3383 5.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.0457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.7360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.7360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.0457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.5207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -3.2109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.2109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.5207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.4543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.2109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.4793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.9543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.2640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.3183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.3183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9968 4.6061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3519 4.1376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6429 2.2535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9980 2.7220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.9383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9048 3.4737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5496 3.9422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -6.7483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8816 0.9378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7002 0.6236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0144 1.4422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6849 3.7348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3916 6.5254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2960 3.9042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0027 6.6947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9549 5.3841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 17 2 0 0 0 0 3 25 1 0 0 0 0 3 28 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 8 18 2 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 48 1 0 0 0 0 20 24 2 0 0 0 0 20 49 1 0 0 0 0 21 25 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 27 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 26 2 0 0 0 0 24 26 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 61 1 0 0 0 0 30 32 2 0 0 0 0 30 62 1 0 0 0 0 31 33 2 0 0 0 0 31 63 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 M END $$$$ DR1136 Nelarabine -OEChem-05042004042D 36 38 0 1 0 0 0 0 0999 V2000 5.8055 0.9869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1515 -0.1050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1552 2.0706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7577 3.4884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 -0.7737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 -2.3832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.0784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.5784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3435 0.4842 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3919 0.1768 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3452 1.4842 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3947 1.7949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0873 2.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6648 -1.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2454 -0.1280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7794 0.0809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2493 2.0967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7825 1.8929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7065 3.2357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5394 2.4563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 0.1462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7212 1.8174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2848 -1.5784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5672 4.0784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.0416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 -3.5415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 -4.6154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 11 2 1 6 0 0 0 2 28 1 0 0 0 0 13 3 1 1 0 0 0 3 29 1 0 0 0 0 4 15 1 0 0 0 0 4 31 1 0 0 0 0 5 19 1 0 0 0 0 5 21 1 0 0 0 0 12 6 1 6 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 17 2 0 0 0 0 7 18 1 0 0 0 0 8 16 1 0 0 0 0 8 20 2 0 0 0 0 9 19 2 0 0 0 0 9 20 1 0 0 0 0 10 20 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 14 15 1 6 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 18 2 0 0 0 0 17 30 1 0 0 0 0 18 19 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 M END $$$$ DR1138 Nelfinavir mesylate -OEChem-05042004242D 94 96 0 1 0 0 0 0 0999 V2000 7.6070 9.0318 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3710 1.0369 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8750 12.0318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1429 9.0318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6070 8.0318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0089 4.5318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2370 1.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8710 1.9030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8710 0.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1429 11.0318 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.0089 13.5318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8750 8.0318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4109 12.0318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4109 11.0318 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2769 12.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2769 10.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5169 12.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5169 10.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1429 12.0318 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6109 12.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6109 11.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0089 10.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0089 12.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0089 9.5318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8750 9.0318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8750 14.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7410 9.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7410 14.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3750 14.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3750 13.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7410 7.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7410 6.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4730 9.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8750 6.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6070 6.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3391 9.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4730 10.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8750 5.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0089 6.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6070 5.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2051 9.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3391 11.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7410 4.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2051 10.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5050 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4174 12.8818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4174 10.1818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6754 13.0068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8784 13.0068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8784 10.0569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6754 10.0569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9215 13.0363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1233 13.0455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1233 10.0181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9215 10.0274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6798 11.7218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4018 12.6363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 11.9465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 11.1171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4018 10.4273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6195 10.4242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2210 11.1144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4720 9.8418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4720 13.8418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4119 8.7218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1429 8.4118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1395 10.0068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3425 10.0068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3380 7.7218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0510 13.9949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2779 14.8418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4310 15.0688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9119 15.2078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0650 15.4348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8380 14.5878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8380 12.8558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6850 12.6289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9119 13.4758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1440 6.3418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3391 8.4118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9361 10.8418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3189 7.0688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4720 6.8418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6989 5.9949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1440 4.7218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7420 9.2218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3391 11.6518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7410 3.9118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7420 10.8418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0089 3.9118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1950 1.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9680 0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8150 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7740 1.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 33 1 0 0 0 0 2 7 1 0 0 0 0 2 8 2 0 0 0 0 2 9 2 0 0 0 0 2 45 1 0 0 0 0 3 23 2 0 0 0 0 24 4 1 6 0 0 0 4 66 1 0 0 0 0 5 31 2 0 0 0 0 6 38 1 0 0 0 0 6 90 1 0 0 0 0 7 94 1 0 0 0 0 10 16 1 0 0 0 0 10 19 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 26 1 0 0 0 0 11 64 1 0 0 0 0 25 12 1 6 0 0 0 12 31 1 0 0 0 0 12 69 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 46 1 6 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 47 1 6 0 0 0 15 19 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 20 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 21 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 23 1 1 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 24 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 24 25 1 0 0 0 0 24 63 1 0 0 0 0 25 27 1 0 0 0 0 25 65 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 31 32 1 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 33 36 2 0 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 34 39 1 0 0 0 0 35 40 2 0 0 0 0 35 79 1 0 0 0 0 36 41 1 0 0 0 0 36 80 1 0 0 0 0 37 42 2 0 0 0 0 37 81 1 0 0 0 0 38 43 2 0 0 0 0 39 82 1 0 0 0 0 39 83 1 0 0 0 0 39 84 1 0 0 0 0 40 43 1 0 0 0 0 40 85 1 0 0 0 0 41 44 2 0 0 0 0 41 86 1 0 0 0 0 42 44 1 0 0 0 0 42 87 1 0 0 0 0 43 88 1 0 0 0 0 44 89 1 0 0 0 0 45 91 1 0 0 0 0 45 92 1 0 0 0 0 45 93 1 0 0 0 0 M END $$$$ DR1139 Netilmicin -OEChem-05042004112D 74 76 0 1 0 0 0 0 0999 V2000 6.3520 2.1835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -0.8165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 2.1835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 1.1835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3520 4.1835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7540 3.6835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -2.5485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0841 1.1835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8521 -1.6824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 5.1835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -0.8164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 -5.1466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3520 1.1835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2181 0.6835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4860 0.6835 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4860 -0.3165 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3520 -0.8165 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2181 -0.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4860 2.6835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6200 4.1835 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4860 3.6835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7540 3.6835 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7540 2.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1201 -1.6825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9501 0.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2540 4.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 -1.6825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6200 -2.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8162 1.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4860 5.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 -3.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1201 -3.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -4.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8890 1.4935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7550 0.3735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4860 1.3035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4860 -0.9365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9137 -1.2549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4301 -0.8991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8287 -0.2088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4860 2.0635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0831 4.4935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4860 4.3035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0841 1.8035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1434 2.7912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5419 2.1009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4720 -1.6825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5421 -2.2194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8101 -1.1456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0831 0.8735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5516 0.2086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3486 0.2086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7909 4.8596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9440 5.0865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7170 4.2396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0831 5.4935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.6825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8890 3.8735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 3.1466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1451 -2.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1451 -2.9471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1262 0.6466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3531 1.4935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5062 1.7205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7960 5.1466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0230 5.9935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1760 6.2205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8101 -3.9515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9300 -0.2795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0950 -4.6791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0950 -3.8820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4300 -5.6835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -5.1466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13 1 1 1 0 0 0 19 1 1 1 0 0 0 16 2 1 1 0 0 0 24 2 1 1 0 0 0 3 19 1 0 0 0 0 3 23 1 0 0 0 0 15 4 1 6 0 0 0 4 50 1 0 0 0 0 21 5 1 1 0 0 0 5 58 1 0 0 0 0 22 6 1 6 0 0 0 6 59 1 0 0 0 0 7 24 1 0 0 0 0 7 31 1 0 0 0 0 14 8 1 6 0 0 0 8 25 1 0 0 0 0 8 44 1 0 0 0 0 17 9 1 6 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 20 10 1 6 0 0 0 10 30 1 0 0 0 0 10 56 1 0 0 0 0 27 11 1 1 0 0 0 11 69 1 0 0 0 0 11 70 1 0 0 0 0 12 33 1 0 0 0 0 12 73 1 0 0 0 0 12 74 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 18 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 27 1 0 0 0 0 24 49 1 0 0 0 0 25 29 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 32 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 68 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 M END $$$$ DR1140 RWJ-241947 -OEChem-05042003592D 43 46 0 1 0 0 0 0 0999 V2000 4.0948 0.1699 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.9313 -0.7905 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.3275 0.6995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0778 -2.2095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7099 1.2913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6166 -0.4882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0653 -1.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1993 -0.8246 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9313 -0.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6634 -0.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7974 -1.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6634 0.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9313 0.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2857 -1.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7974 0.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5573 0.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5573 -1.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4634 0.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4634 -0.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1166 0.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1954 0.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0595 0.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9275 0.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0557 1.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7916 0.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9198 2.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7877 1.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6668 -1.7996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4638 -1.7996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7193 -0.4870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7974 -1.9446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3944 0.4854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7974 1.2954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5502 1.3300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5502 -1.9792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9991 -1.1575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7987 -0.2736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5958 -0.2706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5175 2.0141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3297 0.4049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9174 2.8295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3234 2.0249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 20 1 0 0 0 0 2 23 1 0 0 0 0 3 18 1 0 0 0 0 3 21 1 0 0 0 0 4 14 2 0 0 0 0 5 20 2 0 0 0 0 6 14 1 0 0 0 0 6 20 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 14 1 0 0 0 0 8 30 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 17 1 0 0 0 0 11 31 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 16 18 2 0 0 0 0 16 34 1 0 0 0 0 17 19 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 19 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 40 1 0 0 0 0 25 27 1 0 0 0 0 25 41 1 0 0 0 0 26 27 2 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 M END $$$$ DR1141 R-1124 -OEChem-05042004242D 73 76 0 0 0 0 0 0 0999 V2000 3.3660 -6.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.8170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -4.4510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.8170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -6.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -4.4510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 6.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 3.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 3.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 4.5754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 5.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 5.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 4.5754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 -2.3170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.6970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -1.6970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 -2.3170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -2.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 6.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 6.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 6.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -1.8539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -0.7801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 1.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 1.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 36 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 5 37 1 0 0 0 0 6 37 1 0 0 0 0 7 19 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 24 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 30 1 0 0 0 0 11 17 2 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 15 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 17 25 1 0 0 0 0 18 27 2 0 0 0 0 18 28 1 0 0 0 0 20 21 1 0 0 0 0 20 26 2 0 0 0 0 21 25 2 0 0 0 0 21 29 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 27 31 1 0 0 0 0 27 61 1 0 0 0 0 28 32 2 0 0 0 0 28 62 1 0 0 0 0 29 34 1 0 0 0 0 29 35 2 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 33 2 0 0 0 0 31 37 1 0 0 0 0 32 33 1 0 0 0 0 32 36 1 0 0 0 0 33 66 1 0 0 0 0 34 38 2 0 0 0 0 34 39 1 0 0 0 0 35 40 1 0 0 0 0 35 67 1 0 0 0 0 38 41 1 0 0 0 0 38 68 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 40 41 2 0 0 0 0 40 72 1 0 0 0 0 41 73 1 0 0 0 0 M END $$$$ DR1142 Nevirapine -OEChem-05042004122D 34 37 0 0 0 0 0 0 0999 V2000 5.8169 2.4788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8830 -0.6128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3830 1.5779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2295 -0.8991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5365 -0.8991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8830 -1.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3830 -2.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3830 -2.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9820 -0.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7840 -0.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7595 0.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0065 0.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 1.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3830 1.5778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9970 1.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2318 -0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5342 -0.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5578 2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7660 0.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2841 -1.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8004 -2.2668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2753 -3.0894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4906 -3.0894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9656 -2.2668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1140 2.1365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1280 1.7244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 0.6008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7789 -1.0232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9871 -1.0232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1638 2.2268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4268 2.7018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9518 1.9648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3578 0.6008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 3 26 1 0 0 0 0 4 9 2 0 0 0 0 4 17 1 0 0 0 0 5 10 1 0 0 0 0 5 18 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 15 20 2 0 0 0 0 15 27 1 0 0 0 0 16 17 2 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 20 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 M END $$$$ DR1144 Nicardipine hydrochloride -OEChem-05042004092D 66 67 0 1 0 0 0 0 0999 V2000 6.0991 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 4.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7953 4.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 6.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9292 6.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9292 9.1200 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.7953 7.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 3.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 5.1200 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 10.9292 8.1200 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.1972 5.1200 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.3312 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0632 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0632 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0632 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9292 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9292 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0632 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6613 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7341 5.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6002 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1551 3.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7751 2.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6192 2.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4662 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2392 3.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4685 4.1450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2656 4.1450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1316 5.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3346 5.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 7.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 8.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 4.1450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5335 4.1450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6210 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 6.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3810 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 6.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9713 4.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1982 5.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3513 5.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 7.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0991 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 66 1 0 0 0 0 2 17 1 0 0 0 0 2 24 1 0 0 0 0 3 21 1 0 0 0 0 3 33 1 0 0 0 0 4 17 2 0 0 0 0 5 21 2 0 0 0 0 6 10 1 0 0 0 0 7 10 2 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 38 1 0 0 0 0 9 23 1 0 0 0 0 9 28 1 0 0 0 0 9 30 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 16 2 0 0 0 0 13 21 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 18 25 1 0 0 0 0 18 39 1 0 0 0 0 19 26 2 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 34 1 0 0 0 0 31 58 1 0 0 0 0 32 35 2 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 36 2 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 M CHG 2 6 -1 10 1 M END $$$$ DR1145 Nicergoline -OEChem-05042004062D 57 61 0 1 0 0 0 0 0999 V2000 2.0000 5.0321 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.5354 -2.0029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6116 1.5422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8795 1.5355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2835 0.0386 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.2715 -4.1516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 4.5422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4014 -1.5029 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2674 -1.0029 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4914 -0.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4834 0.0455 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1334 -1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4014 -2.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3854 0.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2674 -3.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1334 -2.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6154 0.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2835 -4.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1552 0.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4914 -3.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7514 -3.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3854 -4.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4834 -4.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6693 -1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7328 -5.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7436 2.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7398 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 3.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6038 3.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 4.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 5.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0068 -0.5836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8797 -0.8947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2868 -1.5814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9482 -0.2676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7440 -1.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3455 -0.9203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7864 1.0392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9881 1.0423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0044 0.6475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4056 -0.0412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4590 -0.0119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6957 0.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8514 1.0690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9581 -2.6936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3692 -3.2295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3878 -5.1922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9452 -4.3593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9793 -0.9660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1324 -1.1929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3593 -2.0398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1827 -5.3248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0188 -5.5889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2829 -4.7528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3361 3.2234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1420 3.2342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7296 5.6588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 8 2 1 6 0 0 0 2 24 1 0 0 0 0 3 17 1 0 0 0 0 3 26 1 0 0 0 0 4 26 2 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 6 25 1 0 0 0 0 7 29 2 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 1 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 1 0 0 0 11 35 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 2 0 0 0 0 13 20 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 21 2 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 22 2 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 23 2 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 31 57 1 0 0 0 0 M END $$$$ DR1146 Niclosamide -OEChem-05042004122D 29 30 0 0 0 0 0 0 0999 V2000 2.0000 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 20 1 0 0 0 0 3 14 1 0 0 0 0 3 29 1 0 0 0 0 4 11 2 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 22 1 0 0 0 0 8 15 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 13 23 1 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 20 2 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 21 2 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 21 28 1 0 0 0 0 M CHG 2 5 -1 8 1 M END $$$$ DR1147 N-547 -OEChem-05042004302D 14 14 0 0 0 0 0 0 0999 V2000 3.7320 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 9 2 0 0 0 0 3 6 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 M END $$$$ DR1148 Nicotine -OEChem-05042004302D 26 27 0 1 0 0 0 0 0999 V2000 2.9511 1.3184 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.6261 -1.7694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.7306 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5691 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 0.4491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8791 0.7814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1355 1.5705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 2.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 2.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 2.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 2.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 1.5990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 0.8178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 0.4197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 10 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 1 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 11 2 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 M END $$$$ DR1151 Nicotinyl alcohol -OEChem-05042004282D 15 15 0 0 0 0 0 0 0999 V2000 2.5369 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 0.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 -0.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 15 1 0 0 0 0 2 6 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 M END $$$$ DR1152 Nifedipine -OEChem-05042004122D 43 44 0 0 0 0 0 0 0999 V2000 2.8660 -0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.8100 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.0622 1.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.8100 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 -1.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 -2.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -2.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -1.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -0.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 0.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 24 1 0 0 0 0 2 18 1 0 0 0 0 2 25 1 0 0 0 0 3 17 2 0 0 0 0 4 18 2 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 27 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 26 1 0 0 0 0 10 13 2 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 16 22 1 0 0 0 0 16 28 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 23 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 M CHG 2 5 -1 8 1 M END $$$$ DR1153 UP-83 -OEChem-05042004122D 29 30 0 0 0 0 0 0 0999 V2000 2.3660 -1.8560 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2220 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -3.5880 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.5880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.0880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.4680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 16 1 0 0 0 0 4 20 1 0 0 0 0 4 29 1 0 0 0 0 5 20 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 22 1 0 0 0 0 7 11 1 0 0 0 0 7 19 2 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 10 21 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 13 15 2 0 0 0 0 13 24 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 15 25 1 0 0 0 0 17 18 2 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 M END $$$$ DR1154 Niguldipine -OEChem-05042004222D 84 88 0 1 0 0 0 0 0999 V2000 9.6679 -0.4510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5339 1.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8641 -0.4510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9980 1.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9980 4.0490 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 14.8641 2.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2038 -0.4510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2660 -1.9510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9980 3.0490 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.4718 -1.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 -0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3378 -1.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3378 0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2038 -1.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7058 -0.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9718 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0698 0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9359 -0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8794 0.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7660 -1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9718 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8019 0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 0.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9718 -4.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4718 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1737 0.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9718 -4.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2660 0.0490 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4000 -0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5339 0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1320 -0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4000 -1.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2660 1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1320 -1.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5339 -1.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1320 1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4000 1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9980 0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9980 -1.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1320 2.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4000 2.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2660 3.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7301 0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2597 0.1316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8612 -0.5586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9393 -2.4259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7363 -2.4259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7363 0.5240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9393 0.5240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4159 -2.0336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8144 -1.3433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4684 0.5240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6713 0.5240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5373 -0.9259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3344 -0.9259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4620 0.3887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0918 -3.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6584 -1.7607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6618 -1.7800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2004 0.5240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4034 0.5240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2210 1.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2818 -4.5860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 -0.7194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8518 -3.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6988 0.8760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6618 -4.5860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8029 0.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2660 -2.5710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2239 -1.4140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9970 -2.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8439 -2.4879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6689 1.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8630 1.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6880 -2.4879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5350 -2.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3080 -1.4140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8630 2.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2660 3.6690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0401 -0.4879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2670 0.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4201 0.5860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 32 1 0 0 0 0 2 32 2 0 0 0 0 3 40 1 0 0 0 0 3 45 1 0 0 0 0 4 40 2 0 0 0 0 5 9 1 0 0 0 0 6 9 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 8 34 1 0 0 0 0 8 36 1 0 0 0 0 8 71 1 0 0 0 0 9 42 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 14 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 19 2 0 0 0 0 15 21 1 0 0 0 0 16 20 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 23 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 24 1 0 0 0 0 19 58 1 0 0 0 0 20 25 1 0 0 0 0 20 59 1 0 0 0 0 21 26 2 0 0 0 0 21 60 1 0 0 0 0 22 27 2 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 28 2 0 0 0 0 24 64 1 0 0 0 0 25 29 2 0 0 0 0 25 65 1 0 0 0 0 26 28 1 0 0 0 0 26 66 1 0 0 0 0 27 29 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 30 31 1 0 0 0 0 30 33 1 0 0 0 0 30 35 1 1 0 0 0 30 70 1 0 0 0 0 31 32 1 0 0 0 0 31 34 2 0 0 0 0 33 36 2 0 0 0 0 33 40 1 0 0 0 0 34 37 1 0 0 0 0 35 38 2 0 0 0 0 35 39 1 0 0 0 0 36 41 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 38 42 1 0 0 0 0 38 75 1 0 0 0 0 39 43 2 0 0 0 0 39 76 1 0 0 0 0 41 77 1 0 0 0 0 41 78 1 0 0 0 0 41 79 1 0 0 0 0 42 44 2 0 0 0 0 43 44 1 0 0 0 0 43 80 1 0 0 0 0 44 81 1 0 0 0 0 45 82 1 0 0 0 0 45 83 1 0 0 0 0 45 84 1 0 0 0 0 M CHG 2 5 -1 9 1 M END $$$$ DR1155 Nilotinib -OEChem-05042003542D 30 29 0 1 0 0 0 0 0999 V2000 7.1962 2.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.1550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.5473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.9276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.2373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.9527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.3081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.3819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 25 1 0 0 0 0 2 11 2 0 0 0 0 9 3 1 1 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 10 1 0 0 0 0 4 12 2 0 0 0 0 5 12 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 12 13 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 M END $$$$ DR1157 Niludipine -OEChem-05042004302D 69 70 0 0 0 0 0 0 0999 V2000 7.1962 -1.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.3100 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 12.3923 1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.3100 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.7942 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -2.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -3.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -3.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -2.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -0.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -0.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -1.6650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -1.6650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 -1.6650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 -1.6650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -1.6650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -1.6650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 -1.6650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 -1.6650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 -0.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 -0.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2785 -1.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8985 -0.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 26 1 0 0 0 0 2 18 1 0 0 0 0 2 27 1 0 0 0 0 3 17 2 0 0 0 0 4 18 2 0 0 0 0 5 28 1 0 0 0 0 5 30 1 0 0 0 0 6 29 1 0 0 0 0 6 31 1 0 0 0 0 7 10 1 0 0 0 0 8 10 2 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 37 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 19 23 1 0 0 0 0 19 38 1 0 0 0 0 20 24 2 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 29 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 32 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 33 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 34 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 33 35 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 M CHG 2 7 -1 10 1 M END $$$$ DR1158 Nilutamide -OEChem-05042004122D 32 33 0 0 0 0 0 0 0999 V2000 4.5981 3.0903 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.0903 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.0903 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6915 -2.5734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 0.4752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5903 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 2.0903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.9097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -1.2461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0903 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.4128 -2.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4347 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2788 -2.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2049 -3.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2437 -0.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5294 -1.1813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9688 -3.1491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8158 -2.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5888 -2.0752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5984 -2.9614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0760 -3.6967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8113 -3.2192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.7197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 22 1 0 0 0 0 4 12 2 0 0 0 0 5 15 2 0 0 0 0 6 10 1 0 0 0 0 7 10 2 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 23 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 30 1 0 0 0 0 18 21 2 0 0 0 0 18 31 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 21 32 1 0 0 0 0 M CHG 2 6 -1 10 1 M END $$$$ DR1159 ARC-029 -OEChem-05042004122D 47 48 0 1 0 0 0 0 0999 V2000 8.0622 -1.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.3100 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.0622 1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.3100 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3301 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -3.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -2.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 -1.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -0.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 22 1 0 0 0 0 2 20 1 0 0 0 0 2 28 1 0 0 0 0 3 16 2 0 0 0 0 4 20 2 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 30 1 0 0 0 0 8 21 1 0 0 0 0 9 25 3 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 12 20 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 25 1 0 0 0 0 17 21 1 0 0 0 0 17 31 1 0 0 0 0 18 23 2 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 21 24 2 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 M CHG 2 5 -1 8 1 M END $$$$ DR1160 Nimesulide -OEChem-05042004122D 33 34 0 0 0 0 0 0 0999 V2000 7.1962 2.0670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 2.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 1.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.9330 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 -2.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.4330 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 2.0300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 3.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 15 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 14 2 0 0 0 0 11 23 1 0 0 0 0 12 13 2 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 29 1 0 0 0 0 18 20 2 0 0 0 0 18 30 1 0 0 0 0 19 21 2 0 0 0 0 19 31 1 0 0 0 0 20 21 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 M CHG 2 5 -1 8 1 M END $$$$ DR1161 Nimodipine -OEChem-05042004122D 56 57 0 1 0 0 0 0 0999 V2000 3.7320 -1.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.3100 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.9282 1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.3100 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -2.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -3.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -3.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -2.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -1.6650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -1.6650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 -1.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 -0.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 24 1 0 0 0 0 2 18 1 0 0 0 0 2 26 1 0 0 0 0 3 16 2 0 0 0 0 4 18 2 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 9 1 0 0 0 0 7 9 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 32 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 17 22 1 0 0 0 0 17 33 1 0 0 0 0 19 23 2 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 25 2 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 29 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 M CHG 2 6 -1 9 1 M END $$$$ DR1163 Nintedanib esylate -OEChem-05042003562D 85 88 0 0 0 0 0 0 0999 V2000 13.0681 6.6631 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0524 8.8397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3969 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2021 6.1631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5681 7.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5681 5.7971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6737 10.7408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3380 12.2294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6988 8.3016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8133 1.1953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4561 4.4996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9844 11.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6952 10.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3165 12.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 11.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3416 9.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6702 12.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0309 9.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3881 7.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6773 8.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4096 7.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0559 6.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8133 2.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1239 3.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7668 5.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0989 6.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7453 5.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3969 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1024 3.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7703 3.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4131 4.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7488 3.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3916 5.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0595 4.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9342 7.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8002 6.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5313 11.3993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3669 12.1792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1689 10.2069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9265 9.9593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8429 12.7632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0853 13.0108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4804 11.5709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6448 10.7909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8885 9.7044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7241 10.4844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1317 13.3877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2561 13.4351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2087 12.5596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8051 7.9012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2839 8.6357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5494 9.1145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9955 7.6064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6626 6.7347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4922 6.0665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1593 5.1948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0059 0.6059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5777 2.6278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9990 5.3735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7069 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1629 2.9619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5842 5.7075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6661 4.5018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3327 7.6380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5356 7.6380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4902 6.1262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3371 6.3531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1102 7.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6652 6.4731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 1 45 1 0 0 0 0 2 20 2 0 0 0 0 3 32 1 0 0 0 0 3 73 1 0 0 0 0 4 40 1 0 0 0 0 4 44 1 0 0 0 0 5 40 2 0 0 0 0 6 85 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 27 1 0 0 0 0 12 32 1 0 0 0 0 12 67 1 0 0 0 0 13 28 2 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 17 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 20 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 30 1 0 0 0 0 23 63 1 0 0 0 0 24 31 2 0 0 0 0 24 64 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 25 32 2 0 0 0 0 26 27 2 0 0 0 0 26 33 1 0 0 0 0 27 34 1 0 0 0 0 28 35 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 65 1 0 0 0 0 31 66 1 0 0 0 0 33 37 2 0 0 0 0 33 68 1 0 0 0 0 34 36 2 0 0 0 0 34 69 1 0 0 0 0 35 38 2 0 0 0 0 35 39 1 0 0 0 0 36 37 1 0 0 0 0 36 40 1 0 0 0 0 37 70 1 0 0 0 0 38 41 1 0 0 0 0 38 71 1 0 0 0 0 39 42 2 0 0 0 0 39 72 1 0 0 0 0 41 43 2 0 0 0 0 41 74 1 0 0 0 0 42 43 1 0 0 0 0 42 75 1 0 0 0 0 43 76 1 0 0 0 0 44 77 1 0 0 0 0 44 78 1 0 0 0 0 44 79 1 0 0 0 0 45 46 1 0 0 0 0 45 80 1 0 0 0 0 45 81 1 0 0 0 0 46 82 1 0 0 0 0 46 83 1 0 0 0 0 46 84 1 0 0 0 0 M END $$$$ DR1164 Niraparib -OEChem-05042004022D 44 47 0 1 0 0 0 0 0999 V2000 4.2690 -1.6415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2988 1.7245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7988 0.8585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2152 0.0538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.6415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7988 0.8585 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2988 -0.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2988 1.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2988 -0.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7988 0.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7988 0.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2988 -0.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2988 1.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7988 0.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2988 -0.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2988 1.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2152 1.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4888 0.3216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7162 -0.2196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4065 -0.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4065 2.3351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7162 1.9366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1912 -0.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8814 -0.2196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2738 0.4600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2738 1.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6088 2.2615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6088 -0.5444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6088 2.2615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9888 -0.5444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9888 2.2615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4078 2.2526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.4785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.2615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 2 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 3 18 1 0 0 0 0 4 19 2 0 0 0 0 5 24 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 1 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 13 16 2 0 0 0 0 13 36 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 M END $$$$ DR1165 Nisoldipine -OEChem-05042004122D 52 53 0 1 0 0 0 0 0999 V2000 4.5981 -0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.8100 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.7942 1.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.8100 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 -0.1900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3301 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -1.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -2.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -1.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 -0.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 0.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 22 1 0 0 0 0 2 19 1 0 0 0 0 2 28 1 0 0 0 0 3 15 2 0 0 0 0 4 19 2 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 30 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 14 2 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 14 20 1 0 0 0 0 16 23 2 0 0 0 0 17 24 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 M CHG 2 5 -1 8 1 M END $$$$ DR1166 Nitrazepam -OEChem-05042004122D 32 34 0 0 0 0 0 0 0999 V2000 2.0000 -2.8430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9123 -0.6327 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.0405 0.8640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5984 -2.2836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6235 -0.2592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0444 -0.1360 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.3802 -0.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 -1.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5984 -0.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8209 0.9383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2742 -0.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2742 -2.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1896 -1.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1803 -0.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6235 -2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1803 -1.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7765 1.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0879 1.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9990 2.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3104 2.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2660 2.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2670 0.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7364 -2.8881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2670 -2.8148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 -0.7736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 -1.5467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7160 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2310 0.8113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4954 1.4357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5915 2.3907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8559 3.0151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4039 3.4926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 6 1 0 0 0 0 3 6 2 0 0 0 0 4 8 1 0 0 0 0 4 15 1 0 0 0 0 4 23 1 0 0 0 0 5 9 2 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 14 2 0 0 0 0 11 22 1 0 0 0 0 12 16 2 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 16 1 0 0 0 0 16 27 1 0 0 0 0 17 19 1 0 0 0 0 17 28 1 0 0 0 0 18 20 2 0 0 0 0 18 29 1 0 0 0 0 19 21 2 0 0 0 0 19 30 1 0 0 0 0 20 21 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 M CHG 2 2 -1 6 1 M END $$$$ DR1167 BRN-0498823 -OEChem-05042004122D 46 47 0 1 0 0 0 0 0999 V2000 3.7320 -1.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.3100 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.9282 1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.3100 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -2.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -3.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -3.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -2.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -1.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 -0.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 24 1 0 0 0 0 2 20 1 0 0 0 0 2 25 1 0 0 0 0 3 16 2 0 0 0 0 4 20 2 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 28 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 14 2 0 0 0 0 11 20 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 21 1 0 0 0 0 15 29 1 0 0 0 0 17 22 2 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 26 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M CHG 2 5 -1 8 1 M END $$$$ DR1168 Nitrofural -OEChem-05042004182D 20 20 0 0 0 0 0 0 0999 V2000 4.5032 -0.7934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1545 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5352 -1.4928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4927 1.4928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -0.5146 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.0064 0.1545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9575 -0.1545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6517 0.2056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 -0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 -0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7006 0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3676 1.2470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6388 1.2470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3922 -1.1211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0864 -0.7610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1124 0.6205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7806 -0.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 5 1 0 0 0 0 3 5 2 0 0 0 0 4 14 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 M CHG 2 2 -1 5 1 M END $$$$ DR1169 Nitrofurantoin -OEChem-05042004252D 23 24 0 0 0 0 0 0 0999 V2000 3.2733 1.3810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8606 -4.0546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7084 -1.9855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 4.0546 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 3.0366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -1.7068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4483 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -0.7068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 3.1411 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.1393 -2.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4483 -3.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7574 -2.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -0.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 1.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 2.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 2.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8293 -1.7576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5729 -2.5467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8128 -3.7472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5454 -0.5168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4810 1.1894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9467 2.8337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 11 2 0 0 0 0 3 12 2 0 0 0 0 4 9 1 0 0 0 0 5 9 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 20 1 0 0 0 0 8 14 2 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 16 17 2 0 0 0 0 17 23 1 0 0 0 0 M CHG 2 4 -1 9 1 M END $$$$ DR1170 AC1L9GJA -OEChem-05042004122D 25 25 0 1 0 0 0 0 0999 V2000 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 3 2 1 6 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 7 10 2 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 12 2 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 M END $$$$ DR1171 Nomegestrol -OEChem-05042004262D 52 55 0 1 0 0 0 0 0999 V2000 8.0319 2.3480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0465 2.9775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.0917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 0.0917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -0.4083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 0.0917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 1.3964 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5271 1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -0.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -0.4151 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3931 2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -1.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -1.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 1.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 0.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6489 -2.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -0.7535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -0.8276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 0.5167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 2.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 2.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -0.7799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -0.5222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 1.6743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 0.9841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 1.0064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7674 0.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 2.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.7117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 2.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0836 -1.7536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 0.6156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 0.6310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4476 2.8081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 0.2063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -0.4804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -2.6264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8090 1.0086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6281 1.3214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3153 2.1405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 -2.9799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6513 -3.5975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2689 -2.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 6 0 0 0 1 43 1 0 0 0 0 2 17 2 0 0 0 0 3 24 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 1 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 25 1 6 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 26 1 1 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 6 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 13 36 1 1 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 19 2 0 0 0 0 15 40 1 0 0 0 0 16 19 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 M END $$$$ DR1173 Nordazepam -OEChem-05042004042D 30 32 0 0 0 0 0 0 0999 V2000 7.0444 -0.1360 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5984 -2.2836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6235 -0.2592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 -0.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5984 -0.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 -1.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8209 0.9383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2742 -0.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1896 -1.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2742 -2.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6235 -2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1803 -0.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1803 -1.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7765 1.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0879 1.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9990 2.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3104 2.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2660 2.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2670 0.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7364 -2.8881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 -0.7736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 -1.5467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2670 -2.8148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7160 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2310 0.8113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4954 1.4357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5915 2.3907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8559 3.0151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4039 3.4926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 12 2 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 3 21 1 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 14 2 0 0 0 0 11 24 1 0 0 0 0 13 14 1 0 0 0 0 14 25 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 0 0 0 0 16 18 2 0 0 0 0 16 27 1 0 0 0 0 17 19 2 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 M END $$$$ DR1176 Norfloxacin -OEChem-05042004132D 41 43 0 0 0 0 0 0 0999 V2000 4.2639 1.2879 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7940 2.2637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3921 0.7637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5261 2.2637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2639 -0.7604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -1.7671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7940 -0.7363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3960 -0.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2678 -1.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5319 -0.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -2.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1280 -0.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9280 -0.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0341 -0.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9280 0.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1280 0.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0341 1.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7940 -1.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7940 1.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6601 -0.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6601 0.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6601 -2.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5261 1.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7927 0.2127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9956 0.2097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4821 -2.3422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8779 -1.6504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3176 -0.1853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9217 -0.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0070 -2.7402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8040 -2.7372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0412 -1.3909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0412 1.9184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1835 -1.6286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5820 -2.3189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1970 -0.5463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3501 -2.7732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1970 -2.5463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9701 -1.6993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9291 1.0737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 19 2 0 0 0 0 3 23 1 0 0 0 0 3 41 1 0 0 0 0 4 23 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 16 2 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 33 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 34 1 0 0 0 0 18 22 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 23 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 M END $$$$ DR1178 Norgestimate -OEChem-05042004252D 58 61 0 1 0 0 0 0 0999 V2000 10.5516 1.0412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5672 -0.3618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -2.3989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -2.9022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7953 0.1501 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7953 -0.8499 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9293 -1.3499 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0632 -0.8499 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7415 0.4549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9293 0.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7415 -1.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0632 0.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3251 -0.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1532 -1.3567 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9453 -2.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7953 1.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0473 -2.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1452 -2.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2264 -0.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4342 1.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9293 1.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2785 -1.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2098 -2.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2702 -2.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4644 0.6329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1268 2.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2744 1.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8852 -1.6951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6686 -1.7692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7994 -0.4249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3278 1.1251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5308 1.1251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4905 -1.7215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2789 -1.4638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8512 0.7327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4527 0.0425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7860 -0.7646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7860 0.0649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1696 -0.5069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1634 -2.9718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5545 -2.2759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4059 1.0425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0074 1.7328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6500 -3.3951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4483 -3.3920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6346 -0.3260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8365 -0.3106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2393 2.1871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3923 1.9601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6193 1.1132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0740 -0.7353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6669 -1.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2122 -3.5680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9362 2.9480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6380 0.7171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7766 1.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9109 1.7215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 1 0 0 0 1 25 1 0 0 0 0 2 25 2 0 0 0 0 3 4 1 0 0 0 0 3 58 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 1 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 28 1 6 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 29 1 1 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 30 1 6 0 0 0 9 13 1 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 39 1 1 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 21 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 23 2 0 0 0 0 19 22 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 26 3 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 24 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 25 27 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 M END $$$$ DR1181 Nortriptyline hydrochloride -OEChem-05042004112D 43 44 0 0 0 0 0 0 0999 V2000 2.9747 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7427 4.1673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9748 9.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9747 9.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5982 8.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3513 8.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4747 7.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3757 7.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5738 7.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4747 6.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5887 8.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3608 8.8985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1283 6.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8212 6.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6087 5.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3578 8.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5917 8.1959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1259 7.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8235 7.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6087 4.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7427 3.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5334 9.6269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8368 9.9624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1127 9.9624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4162 9.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0117 5.8573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7197 9.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2298 9.5045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9833 6.2782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9662 6.2782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3966 6.2499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9981 5.5596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9495 8.3809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 8.3809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5788 6.7569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3707 6.7569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8207 4.0847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2193 4.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2057 4.4773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1227 3.1673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7426 2.5473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3627 3.1673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9748 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 43 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 8 1 0 0 0 0 5 11 2 0 0 0 0 6 9 1 0 0 0 0 6 12 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 10 26 1 0 0 0 0 11 16 1 0 0 0 0 11 27 1 0 0 0 0 12 17 1 0 0 0 0 12 28 1 0 0 0 0 13 18 1 0 0 0 0 13 29 1 0 0 0 0 14 19 1 0 0 0 0 14 30 1 0 0 0 0 15 20 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 18 2 0 0 0 0 16 33 1 0 0 0 0 17 19 2 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 M END $$$$ DR1183 Obeticholic acid -OEChem-05042004122D 74 77 0 1 0 0 0 0 0999 V2000 7.9506 -2.5935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -2.6143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7640 4.0067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1212 2.3119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 -1.0620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1968 -0.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 -0.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 0.4380 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2868 -1.0688 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2787 -2.1104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 0.7427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0789 -2.1035 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 0.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.6313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 -0.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -0.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -2.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 -0.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1857 1.6932 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4120 -1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -2.1177 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1847 -3.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1642 1.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5179 2.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3206 -4.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4749 2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4534 3.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -1.4813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 -0.1370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 -1.4072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 -2.9604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7148 0.8746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0848 -2.7235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 1.0206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 0.3303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 1.4130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 1.4130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7195 -2.9381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -1.4336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.4767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 0.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 -0.0381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 -0.0227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -3.1361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -3.1331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 1.4380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 2.0580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 1.4380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -0.0737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 0.5511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -0.0641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3783 2.2826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -0.4474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -1.1341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8686 -1.8046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3990 -4.2130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7948 -3.5212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9578 -3.2134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1848 1.2798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7780 1.8121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9793 2.8516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1038 2.8990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0564 2.0235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0085 -3.5988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7848 -4.4466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6326 -4.6703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4543 3.4696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8611 2.9373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3707 4.1346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 6 0 0 0 1 62 1 0 0 0 0 24 2 1 6 0 0 0 2 71 1 0 0 0 0 3 30 1 0 0 0 0 3 74 1 0 0 0 0 4 30 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 31 1 1 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 6 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 33 1 6 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 20 1 1 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 21 1 1 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 10 34 1 1 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 11 35 1 6 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 25 1 6 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 23 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 24 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 6 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 25 28 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 29 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 30 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 M END $$$$ DR1184 Octopamine -OEChem-05042004132D 22 22 0 1 0 0 0 0 0999 V2000 2.0000 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 19 1 0 0 0 0 2 11 1 0 0 0 0 2 22 1 0 0 0 0 3 6 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 11 2 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 M END $$$$ DR1185 MK-0822 -OEChem-05042003512D 63 65 0 1 0 0 0 0 0999 V2000 3.7320 -5.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 6.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 3.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 1.6340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 4.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 4.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7320 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5885 5.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1135 4.6540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2788 4.6540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8038 5.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1120 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 4.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 4.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3520 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 1 33 1 0 0 0 0 1 36 1 0 0 0 0 2 19 1 0 0 0 0 3 24 1 0 0 0 0 4 24 1 0 0 0 0 5 24 1 0 0 0 0 6 16 2 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 9 41 1 0 0 0 0 15 10 1 1 0 0 0 20 10 1 1 0 0 0 10 45 1 0 0 0 0 11 17 3 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 25 28 1 0 0 0 0 25 53 1 0 0 0 0 26 29 2 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 34 1 0 0 0 0 31 57 1 0 0 0 0 32 35 2 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 M END $$$$ DR1186 Olanzapine -OEChem-05042003552D 42 45 0 0 0 0 0 0 0999 V2000 3.7230 -2.6610 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5448 0.5044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6770 2.3063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9786 -0.3966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4786 -2.5873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5476 0.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1081 1.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1137 1.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6742 2.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9786 -0.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3552 -1.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2431 3.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5777 -2.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3648 -1.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6021 -1.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3796 -2.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9749 -2.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5926 -0.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1322 -2.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3616 -1.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1298 -2.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9507 0.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6093 -0.0378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5519 0.8977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6115 1.6925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6698 1.9130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6103 1.1181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2710 2.3995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6125 2.8485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8017 3.4763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9741 3.7659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6845 2.9383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0459 -0.5602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4786 -3.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7236 -0.2501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9872 -3.4764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8620 -1.6244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 -2.3668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 -2.8333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9534 -1.3737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5827 -2.9977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 10 2 0 0 0 0 4 15 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 5 35 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 14 17 2 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 36 1 0 0 0 0 19 22 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 M END $$$$ DR1188 Olaparib -OEChem-05042004012D 55 59 0 0 0 0 0 0 0999 V2000 8.1301 -0.5670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0680 -3.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 5.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -3.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 3.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 -4.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4340 -5.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4340 -5.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 -3.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -3.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 2.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 4.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 4.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5329 -4.4065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8514 -5.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3263 -6.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5416 -6.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0166 -5.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5880 -1.4844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1894 -2.1747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2675 -4.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0646 -4.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0646 -1.0920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2675 -1.0920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7441 -3.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1426 -2.9593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 -0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0555 1.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4540 0.8504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 1.7784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 5.0876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 4.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 2.6001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 4.2659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 12 2 0 0 0 0 3 17 2 0 0 0 0 4 29 2 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 25 2 0 0 0 0 8 29 1 0 0 0 0 8 53 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 19 20 2 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 31 1 0 0 0 0 28 51 1 0 0 0 0 30 32 1 0 0 0 0 30 52 1 0 0 0 0 31 32 2 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 M END $$$$ DR1189 Oleandomycin -OEChem-05042004282D 109112 0 1 0 0 0 0 0999 V2000 2.7320 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2320 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6603 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7942 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 2.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7571 -0.7646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7070 -0.7646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.0370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 3.0368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1952 2.1899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0422 1.9630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1463 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9063 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14 1 1 6 0 0 0 1 18 1 0 0 0 0 17 2 1 1 0 0 0 26 2 1 1 0 0 0 21 3 1 1 0 0 0 35 3 1 1 0 0 0 4 26 1 0 0 0 0 4 34 1 0 0 0 0 5 20 2 0 0 0 0 6 32 1 0 0 0 0 6 36 1 0 0 0 0 24 7 1 1 0 0 0 7 88 1 0 0 0 0 8 35 1 0 0 0 0 8 42 1 0 0 0 0 29 9 1 6 0 0 0 9 96 1 0 0 0 0 10 36 2 0 0 0 0 40 11 1 6 0 0 0 11 48 1 0 0 0 0 41 12 1 1 0 0 0 12106 1 0 0 0 0 30 13 1 1 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 6 0 0 0 16 51 1 0 0 0 0 17 19 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 21 1 0 0 0 0 19 27 1 6 0 0 0 19 55 1 0 0 0 0 20 22 1 0 0 0 0 21 25 1 0 0 0 0 21 56 1 0 0 0 0 22 24 1 0 0 0 0 22 31 1 6 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 28 1 0 0 0 0 24 61 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 1 0 0 0 25 62 1 0 0 0 0 26 29 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 32 1 0 0 0 0 28 39 1 1 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 29 68 1 0 0 0 0 30 33 1 0 0 0 0 30 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 43 1 6 0 0 0 32 73 1 0 0 0 0 33 34 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 34 44 1 1 0 0 0 34 76 1 0 0 0 0 35 38 1 0 0 0 0 35 77 1 0 0 0 0 37 78 1 0 0 0 0 37 79 1 0 0 0 0 37 80 1 0 0 0 0 38 40 1 0 0 0 0 38 81 1 0 0 0 0 38 82 1 0 0 0 0 39 83 1 0 0 0 0 39 84 1 0 0 0 0 39 85 1 0 0 0 0 40 41 1 0 0 0 0 40 86 1 0 0 0 0 41 42 1 0 0 0 0 41 87 1 0 0 0 0 42 47 1 6 0 0 0 42 89 1 0 0 0 0 43 90 1 0 0 0 0 43 91 1 0 0 0 0 43 92 1 0 0 0 0 44 93 1 0 0 0 0 44 94 1 0 0 0 0 44 95 1 0 0 0 0 45 97 1 0 0 0 0 45 98 1 0 0 0 0 45 99 1 0 0 0 0 46100 1 0 0 0 0 46101 1 0 0 0 0 46102 1 0 0 0 0 47103 1 0 0 0 0 47104 1 0 0 0 0 47105 1 0 0 0 0 48107 1 0 0 0 0 48108 1 0 0 0 0 48109 1 0 0 0 0 M END $$$$ DR1191 Olodaterol hydrochloride -OEChem-05042003532D 56 57 0 1 0 0 0 0 0999 V2000 9.5450 5.3440 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 7.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7610 8.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 10.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 1.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5312 10.5611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.0369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7610 10.5716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 7.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 4.6709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7690 6.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 7.5369 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4030 4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 8.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 9.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 3.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 3.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 9.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 10.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 10.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 10.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 2.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6671 9.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6671 10.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 5.6196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 4.9293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 5.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 7.6196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5244 6.9293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 4.3609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 4.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3059 4.9809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3059 6.7130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4590 6.9399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2320 6.0930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 7.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 3.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 8.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 6.4169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 11.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 2.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7538 11.1916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8761 8.4324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2779 9.1222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 10.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 1.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5450 5.3440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 56 1 0 0 0 0 14 2 1 1 0 0 0 2 45 1 0 0 0 0 3 17 1 0 0 0 0 3 26 1 0 0 0 0 4 22 1 0 0 0 0 4 52 1 0 0 0 0 5 27 1 0 0 0 0 5 29 1 0 0 0 0 6 28 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 32 1 0 0 0 0 8 21 1 0 0 0 0 8 28 1 0 0 0 0 8 49 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 24 1 0 0 0 0 18 42 1 0 0 0 0 19 25 2 0 0 0 0 19 43 1 0 0 0 0 20 22 2 0 0 0 0 20 44 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 23 46 1 0 0 0 0 24 27 2 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 M END $$$$ DR1192 Olopatadine -OEChem-05042004162D 48 50 0 0 0 0 0 0 0999 V2000 7.1620 3.0953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5932 -0.1572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0973 1.4999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9299 -2.0953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6619 0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7610 1.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5629 1.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7854 2.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5384 2.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7959 -0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6619 -0.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1619 3.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7959 -1.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0084 0.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0107 0.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3154 0.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5480 2.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7759 2.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7789 1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2803 0.2348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3131 0.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5449 1.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9298 -3.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0638 -1.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3236 0.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5838 -0.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1853 -0.7030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1988 -0.4053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7206 3.3643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0240 3.6998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0079 -2.1779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4065 -1.4877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1533 0.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1705 0.0155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4170 3.2418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9069 3.2418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1872 2.1183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9996 -0.3181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7759 -0.1377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7660 0.4942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1367 2.1182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3098 -3.0953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9298 -3.7153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5498 -3.0953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3738 -1.0584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5269 -1.2853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7538 -2.1322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 25 1 0 0 0 0 2 48 1 0 0 0 0 3 25 2 0 0 0 0 4 13 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 6 9 2 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 16 2 0 0 0 0 8 12 1 0 0 0 0 8 18 2 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 34 1 0 0 0 0 17 19 2 0 0 0 0 17 35 1 0 0 0 0 18 22 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 25 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 M END $$$$ DR1193 Ombitasvir -OEChem-05042004192D 132137 0 1 0 0 0 0 0999 V2000 15.1662 1.8026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8692 1.8026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2682 2.6033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9836 -1.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8662 5.1033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3511 -4.6897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7323 3.6033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 -3.9852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0177 0.8036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1342 1.1033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 -0.4356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6310 0.1554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4045 0.1554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.0002 3.6033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 -2.9672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8267 1.3914 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2087 1.3914 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5177 2.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5177 2.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7778 1.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2576 1.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0177 -0.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3252 0.5155 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7103 0.5155 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5209 1.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9857 0.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0497 0.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5145 1.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1517 -0.6964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8837 -0.6964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6342 -0.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9013 1.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6342 -0.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0922 0.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9432 0.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4013 -0.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0177 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0177 -3.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1517 -1.6964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8837 -1.6964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6799 0.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4720 1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9368 -0.2047 0.0000 C 0 0 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0 0 4.0010 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 14.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 14.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0632 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0632 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 14.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 14.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 14.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 15.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 16.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 15.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 16.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 11.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 11.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 15.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 11.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 14.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 11.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 12.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 11.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 14.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 13.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 11.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4685 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2656 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1316 1.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3346 1.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 1.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6025 1.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2006 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9976 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5335 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8637 1.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0666 1.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6675 1.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8705 1.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7341 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8078 5.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4092 6.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7206 6.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1191 5.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5866 4.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9851 3.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9851 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5866 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9417 6.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5432 7.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5335 15.0119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 15.0119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6025 13.5620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 13.5620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6002 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6002 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8705 13.5620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6675 13.5620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0791 13.9543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4776 14.6446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7751 8.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 7.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1551 6.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7130 15.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 14.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0930 14.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 15.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 16.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2006 15.0620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9976 15.0620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 16.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3346 10.5620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1316 10.5620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9976 12.0119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2006 12.0119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2656 12.0119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4685 12.0119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8681 15.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7206 14.6446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1191 13.9543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 10.4169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1191 13.1195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7206 12.4293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8681 11.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7341 14.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7341 12.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 11.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 86 1 0 0 0 0 2 15 2 0 0 0 0 3 42 1 0 0 0 0 3106 1 0 0 0 0 4 42 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 8 1 0 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 7 9 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 8 10 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 9 11 1 0 0 0 0 9 51 1 0 0 0 0 9 52 1 0 0 0 0 10 12 1 0 0 0 0 10 53 1 0 0 0 0 10 54 1 0 0 0 0 11 15 1 0 0 0 0 11 55 1 0 0 0 0 11 56 1 0 0 0 0 12 13 2 0 0 0 0 12 57 1 0 0 0 0 13 18 1 0 0 0 0 13 58 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 59 1 0 0 0 0 14 60 1 0 0 0 0 16 19 1 0 0 0 0 16 61 1 0 0 0 0 16 62 1 0 0 0 0 17 22 1 0 0 0 0 17 63 1 0 0 0 0 17 64 1 0 0 0 0 18 23 1 0 0 0 0 18 65 1 0 0 0 0 18 66 1 0 0 0 0 19 26 1 0 0 0 0 19 67 1 0 0 0 0 19 68 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 20 69 1 0 0 0 0 20 70 1 0 0 0 0 21 25 1 0 0 0 0 21 71 1 0 0 0 0 21 72 1 0 0 0 0 22 23 2 0 0 0 0 22 73 1 0 0 0 0 23 74 1 0 0 0 0 24 27 1 0 0 0 0 24 75 1 0 0 0 0 24 76 1 0 0 0 0 25 28 1 0 0 0 0 25 77 1 0 0 0 0 25 78 1 0 0 0 0 26 79 1 0 0 0 0 26 80 1 0 0 0 0 26 81 1 0 0 0 0 27 82 1 0 0 0 0 27 83 1 0 0 0 0 27 84 1 0 0 0 0 28 29 2 0 0 0 0 28 85 1 0 0 0 0 29 30 1 0 0 0 0 29 87 1 0 0 0 0 30 31 1 0 0 0 0 30 88 1 0 0 0 0 30 89 1 0 0 0 0 31 34 2 0 0 0 0 31 90 1 0 0 0 0 32 33 1 0 0 0 0 32 35 1 0 0 0 0 32 91 1 0 0 0 0 32 92 1 0 0 0 0 33 37 1 0 0 0 0 33 93 1 0 0 0 0 33 94 1 0 0 0 0 34 36 1 0 0 0 0 34 97 1 0 0 0 0 35 42 1 0 0 0 0 35 95 1 0 0 0 0 35 96 1 0 0 0 0 36 40 1 0 0 0 0 36 98 1 0 0 0 0 36 99 1 0 0 0 0 37 39 2 0 0 0 0 37100 1 0 0 0 0 38 39 1 0 0 0 0 38 41 1 0 0 0 0 38101 1 0 0 0 0 38102 1 0 0 0 0 39103 1 0 0 0 0 40 41 2 0 0 0 0 40104 1 0 0 0 0 41105 1 0 0 0 0 M END $$$$ DR1196 Omeprazole -OEChem-05042004132D 43 45 0 1 0 0 0 0 0999 V2000 7.9939 0.1690 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 11.4939 1.0350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 1.0350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.9737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.6357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9939 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 -0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4939 -0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9939 0.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 0.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9939 0.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4939 -0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4939 1.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9939 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 -0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 1.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9113 -0.9091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6016 -1.3076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6029 1.5630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0309 1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1839 1.5720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9570 0.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3039 -2.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 -1.3170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1139 -0.6970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 -0.0770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 0.4150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1139 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.1321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 2 23 1 0 0 0 0 4 20 1 0 0 0 0 4 24 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 27 1 0 0 0 0 6 11 2 0 0 0 0 6 14 1 0 0 0 0 7 9 2 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 14 19 1 0 0 0 0 15 18 2 0 0 0 0 15 22 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 20 2 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 21 2 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 M END $$$$ DR1200 Ondansetron -OEChem-05042004132D 41 44 0 1 0 0 0 0 0999 V2000 5.3923 -2.1068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 1.1642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3780 -1.4922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7824 -0.6886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7328 -0.9507 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0547 0.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3518 0.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3364 0.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0274 -0.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7123 -1.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3991 -1.6964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 -0.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 0.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 2.1642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 -1.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7029 0.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7883 -0.5803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1186 -2.1642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3219 -0.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9866 -1.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2916 0.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5378 -1.5392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6029 -0.2497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4339 0.5305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8742 1.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1122 1.3805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8720 -2.0229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6291 -2.2721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1474 2.1642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 2.7842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9074 2.1642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5408 -1.7468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 1.4005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0514 -2.7806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 -1.4130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 0.1712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5520 -1.9219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8298 0.5956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9837 0.8258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7535 -0.0202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 8 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 11 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 17 2 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 13 16 2 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 19 1 0 0 0 0 15 33 1 0 0 0 0 16 20 1 0 0 0 0 16 34 1 0 0 0 0 17 22 1 0 0 0 0 18 21 2 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 M END $$$$ DR1202 G-33040 -OEChem-05042004282D 60 61 0 0 0 0 0 0 0999 V2000 0.0000 5.6985 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8632 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0278 3.1547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4919 6.1547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7598 5.1547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2240 9.1546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4919 5.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6259 6.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6258 4.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7598 6.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3579 6.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3579 7.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8938 4.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2240 8.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8938 3.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3230 9.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1249 9.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1005 10.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3475 10.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 8.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8775 8.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7240 11.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7240 11.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1100 10.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3380 10.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5727 9.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8752 9.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3410 10.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1070 10.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7039 4.5721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1025 5.2623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0244 7.1296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2273 7.1296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2273 4.1797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0244 4.1797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5478 6.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1492 6.0470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5700 6.0720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9685 6.7623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1459 8.2373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7473 7.5470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6818 5.2373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2832 4.5470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4360 7.5720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8345 8.2623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1058 3.0721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5044 3.7623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7154 8.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7325 8.2655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4550 11.9039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9930 11.9039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9790 11.4918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4689 11.4918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0278 2.5347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1199 8.7443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3280 8.7442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7492 10.3683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6987 10.3682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 5.6985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8632 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 59 1 0 0 0 0 2 60 1 0 0 0 0 3 15 1 0 0 0 0 3 54 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 18 1 0 0 0 0 16 20 2 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 18 24 2 0 0 0 0 19 23 1 0 0 0 0 19 25 2 0 0 0 0 20 26 1 0 0 0 0 20 48 1 0 0 0 0 21 27 1 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 24 28 1 0 0 0 0 24 52 1 0 0 0 0 25 29 1 0 0 0 0 25 53 1 0 0 0 0 26 28 2 0 0 0 0 26 55 1 0 0 0 0 27 29 2 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 M END $$$$ DR1203 FT-0710230 -OEChem-05042003512D 18 18 0 0 0 0 0 0 0999 V2000 5.1350 -0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 9 1 0 0 0 0 2 16 1 0 0 0 0 3 11 2 0 0 0 0 4 13 1 0 0 0 0 4 17 1 0 0 0 0 5 14 1 0 0 0 0 5 18 1 0 0 0 0 6 13 2 0 0 0 0 7 14 2 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 12 15 1 0 0 0 0 M END $$$$ DR1204 RO-7-0207 -OEChem-05042004042D 24 24 0 1 0 0 0 0 0999 V2000 7.1013 -0.8644 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 -1.8644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5835 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5352 -0.0638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 0.6356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 2.1744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 0.9143 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5032 -0.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 -0.8644 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3122 1.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 1.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2353 -0.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 2.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 0.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8926 -0.2568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2912 -0.9470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9062 -1.1744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6338 0.1105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8367 0.1105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6388 2.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0717 0.3247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8530 0.7228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4549 1.5040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9062 -2.1744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 9 1 0 0 0 0 2 24 1 0 0 0 0 3 7 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 10 2 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 10 14 1 0 0 0 0 11 13 2 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 M CHG 2 3 -1 7 1 M END $$$$ DR1207 Osimertinib -OEChem-05042004282D 70 73 0 1 0 0 0 0 0999 V2000 5.9209 0.3295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1921 -0.5405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4993 2.6430 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.6783 -5.0821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4742 5.0821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 -1.1591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8349 1.1544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -2.3159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 -0.6210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8314 3.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1886 1.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1421 4.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -3.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8564 0.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2101 1.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -4.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 -0.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4778 2.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 0.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5458 -0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -2.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -6.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7849 6.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4957 4.8758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 -1.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 -0.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5028 0.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2531 1.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4813 0.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1491 -0.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2845 3.6793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4489 2.8994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6890 4.0458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5246 4.8257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7960 1.9477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -4.2773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6056 2.2425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0844 2.9770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3499 3.4558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9598 -0.4639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.8973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 -6.2252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 -6.6219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5783 -5.8400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6707 -1.6206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0276 1.7437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3742 5.8400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9775 6.6219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1956 6.2252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3679 5.4825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8890 4.7480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6236 4.2692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.0873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7144 -1.9056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2177 -0.3658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7145 1.4878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8390 1.5352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7916 0.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6739 1.2056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9565 -0.7174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7558 -0.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 35 1 0 0 0 0 2 34 2 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 20 1 0 0 0 0 4 14 1 0 0 0 0 4 18 1 0 0 0 0 4 26 1 0 0 0 0 5 12 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 19 1 0 0 0 0 6 29 1 0 0 0 0 6 53 1 0 0 0 0 7 16 1 0 0 0 0 7 34 1 0 0 0 0 7 54 1 0 0 0 0 8 23 2 0 0 0 0 8 29 1 0 0 0 0 9 29 2 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 24 2 0 0 0 0 14 25 2 0 0 0 0 15 18 2 0 0 0 0 15 23 1 0 0 0 0 16 22 2 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 22 47 1 0 0 0 0 23 32 1 0 0 0 0 24 30 1 0 0 0 0 24 48 1 0 0 0 0 25 31 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 30 31 2 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 32 33 2 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 34 36 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 36 37 2 0 0 0 0 36 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 M END $$$$ DR1208 Ospemifene -OEChem-05042004052D 50 52 0 0 0 0 0 0 0999 V2000 3.7320 4.8100 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 3.2023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 3.8926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 3.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -2.1074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.7977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -4.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -3.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 19 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 3 50 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 12 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 30 1 0 0 0 0 11 18 2 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 20 1 0 0 0 0 13 34 1 0 0 0 0 14 21 2 0 0 0 0 14 35 1 0 0 0 0 15 22 1 0 0 0 0 15 36 1 0 0 0 0 16 23 2 0 0 0 0 16 37 1 0 0 0 0 17 19 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 20 24 2 0 0 0 0 20 40 1 0 0 0 0 21 24 1 0 0 0 0 21 41 1 0 0 0 0 22 25 2 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END $$$$ DR1209 Otilonium -OEChem-05042004282D 78 79 0 0 0 0 0 0 0999 V2000 4.3660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -4.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.2320 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2942 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1603 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4282 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2320 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0263 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8923 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7583 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2320 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2320 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2320 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2880 -2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8894 -3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7120 -6.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1106 -5.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 -4.7120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 -5.1106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1200 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -3.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5781 -3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9766 -2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3240 -5.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 -6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9440 -6.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.9440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8957 3.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6928 3.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5588 4.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7617 4.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8267 4.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0297 4.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6278 3.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4248 3.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1636 3.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9607 3.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2908 4.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4938 4.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0947 4.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2976 4.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4483 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2953 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0683 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8291 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6350 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8291 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6350 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5010 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6951 4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6951 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 21 1 0 0 0 0 2 26 1 0 0 0 0 3 17 2 0 0 0 0 4 31 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 27 1 0 0 0 0 6 31 1 0 0 0 0 6 74 1 0 0 0 0 7 11 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 12 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 13 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 18 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 19 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 19 21 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 20 23 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 67 1 0 0 0 0 23 68 1 0 0 0 0 23 69 1 0 0 0 0 24 28 1 0 0 0 0 24 70 1 0 0 0 0 25 29 2 0 0 0 0 25 71 1 0 0 0 0 26 30 1 0 0 0 0 26 32 2 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 30 31 1 0 0 0 0 30 33 2 0 0 0 0 32 34 1 0 0 0 0 32 75 1 0 0 0 0 33 35 1 0 0 0 0 33 76 1 0 0 0 0 34 35 2 0 0 0 0 34 77 1 0 0 0 0 35 78 1 0 0 0 0 M CHG 1 5 1 M END $$$$ DR1210 Oxaliplatin -OEChem-05042004322D 29 27 0 1 0 0 0 0 0999 V2000 3.1573 0.5878 0.0000 Pt 0 2 0 0 0 0 0 0 0 0 0 0 2.3483 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8483 1.5388 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.5883 0.2788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2605 2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 6.8228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 7.8228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.3228 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2690 6.8228 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4030 5.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 4.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8483 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 6.0128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 7.1328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 5.4305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 4.7402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 6.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 6.9054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8705 4.3479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6675 4.3479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 4.7402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 5.4305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.5128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 7.4428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 8.1328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 8.1328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 14 2 0 0 0 0 5 15 2 0 0 0 0 8 6 1 1 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 9 7 1 6 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 M CHG 3 1 2 2 -1 3 -1 M END $$$$ DR1211 Oxamniquine -OEChem-05042004132D 41 42 0 1 0 0 0 0 0999 V2000 2.8660 1.8604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1396 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -1.1742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -0.6671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1396 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.2641 -0.6604 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2641 0.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 0.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -1.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -1.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 -0.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8564 -2.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2605 -1.2804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 0.9649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 1.3741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 1.3649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7278 -1.6372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5249 -1.6402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -1.7942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9985 -0.0471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8626 -0.5504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0361 -1.2119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2663 -0.3658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4203 -0.1356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2364 -2.1680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8540 -2.7904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4764 -2.1728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.9681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.2778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.1704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 41 1 0 0 0 0 2 6 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 28 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 29 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 31 1 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 M CHG 2 2 -1 6 1 M END $$$$ DR1212 Oxaprozin -OEChem-05042004132D 37 39 0 0 0 0 0 0 0999 V2000 3.4543 -0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 3.7412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7634 0.2961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 -1.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0724 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 0.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 1.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 -2.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0234 -0.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 2.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 -2.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1294 -2.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7666 -0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2313 -1.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 -3.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1294 -3.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7176 -0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1824 -2.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 2.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 -4.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9255 -1.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6616 1.4518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7449 0.6591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0963 1.6719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0130 2.4646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8604 -2.4328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6663 -2.4328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6377 0.3116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7706 -2.3570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8604 -4.0528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6663 -4.0528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1784 -0.1890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3113 -2.8576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 -4.8628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5152 -1.7736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0368 4.2428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 20 1 0 0 0 0 2 37 1 0 0 0 0 3 20 2 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 11 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 20 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 16 1 0 0 0 0 12 27 1 0 0 0 0 13 17 2 0 0 0 0 13 28 1 0 0 0 0 14 18 1 0 0 0 0 14 29 1 0 0 0 0 15 19 2 0 0 0 0 15 30 1 0 0 0 0 16 21 2 0 0 0 0 16 31 1 0 0 0 0 17 21 1 0 0 0 0 17 32 1 0 0 0 0 18 22 2 0 0 0 0 18 33 1 0 0 0 0 19 22 1 0 0 0 0 19 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 M END $$$$ DR1213 KW-4354 -OEChem-05042004132D 62 66 0 0 0 0 0 0 0999 V2000 6.2619 -2.5972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2136 0.9335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 0.5210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.7924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -3.4019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9030 -0.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5458 1.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9244 -0.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 1.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1921 1.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 0.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -0.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5028 2.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8600 0.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -0.8419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4813 2.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5493 -0.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8349 2.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8385 0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -2.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7920 3.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2171 -1.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1456 3.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5063 -0.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1241 3.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1957 -1.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9235 -0.6367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5168 -0.1044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0721 2.0054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3145 2.2530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3981 -0.5509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1557 -0.7985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5467 2.0912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9534 1.5589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7781 1.6012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2575 0.9345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6643 0.4022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 -1.2554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5812 -0.7231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 -0.2223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 -0.7546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8954 1.8350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9426 -0.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2283 2.7066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0311 1.1909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -3.9912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3986 3.3748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0245 -1.8888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7315 4.2465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1130 -0.0148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3167 4.5806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6097 -1.5547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.7872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 15 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 5 52 1 0 0 0 0 6 8 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 9 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 15 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 23 1 0 0 0 0 16 48 1 0 0 0 0 17 24 1 0 0 0 0 17 49 1 0 0 0 0 18 25 2 0 0 0 0 18 50 1 0 0 0 0 19 26 2 0 0 0 0 19 51 1 0 0 0 0 20 22 1 0 0 0 0 20 27 2 0 0 0 0 22 30 2 0 0 0 0 23 28 2 0 0 0 0 23 53 1 0 0 0 0 24 29 2 0 0 0 0 24 54 1 0 0 0 0 25 28 1 0 0 0 0 25 55 1 0 0 0 0 26 29 1 0 0 0 0 26 56 1 0 0 0 0 27 31 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 30 32 1 0 0 0 0 30 60 1 0 0 0 0 31 32 2 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 M END $$$$ DR1214 Oxazepam -OEChem-05042004132D 31 33 0 1 0 0 0 0 0999 V2000 8.1647 -0.1360 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.1602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1204 -2.8430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7188 -2.2836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 -0.2592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5006 -0.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7188 -0.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5006 -1.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9413 0.9383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 -1.1602 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3946 -0.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3946 -2.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 -2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3006 -0.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3006 -1.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8969 1.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2083 1.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1194 2.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4308 2.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3864 2.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9801 -0.6352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8568 -2.8881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3874 0.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3874 -2.8148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8364 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3514 0.8113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6158 1.4357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7119 2.3907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9763 3.0151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5243 3.4926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 10 1 0 0 0 0 2 31 1 0 0 0 0 3 13 2 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 4 22 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 10 21 1 0 0 0 0 11 14 2 0 0 0 0 11 23 1 0 0 0 0 12 15 2 0 0 0 0 12 24 1 0 0 0 0 14 15 1 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 16 26 1 0 0 0 0 17 19 2 0 0 0 0 17 27 1 0 0 0 0 18 20 2 0 0 0 0 18 28 1 0 0 0 0 19 20 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 M END $$$$ DR1215 Oxiconazole -OEChem-05042004182D 39 41 0 0 0 0 0 0 0999 V2000 2.8660 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4128 -2.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2437 -0.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4347 -1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -1.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3726 0.0132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9739 -2.4094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5294 -1.2716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 22 1 0 0 0 0 3 21 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 7 10 2 0 0 0 0 8 17 2 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 13 29 1 0 0 0 0 14 20 2 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 21 2 0 0 0 0 18 34 1 0 0 0 0 19 21 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 37 1 0 0 0 0 24 26 2 0 0 0 0 24 38 1 0 0 0 0 25 26 1 0 0 0 0 25 39 1 0 0 0 0 M END $$$$ DR1216 CCRIS-4201 -OEChem-05042004132D 42 42 0 1 0 0 0 0 0999 V2000 6.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 2 33 1 0 0 0 0 3 12 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 23 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 16 2 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 M END $$$$ DR1217 Oxtriphylline -OEChem-05042004252D 41 41 0 0 0 0 0 0 0999 V2000 4.3745 1.9030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 6.4236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 9.4236 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.7764 1.4030 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.2690 6.4236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 7.9236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0812 6.6188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0812 8.2283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6424 1.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9104 0.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2764 2.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2764 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5084 1.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 7.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 8.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 8.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6648 7.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0410 2.3779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2439 2.3779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6004 1.4399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3734 0.5930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2204 0.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8133 2.5790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9664 2.8059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7395 1.9590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5864 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8133 0.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1099 0.9280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9070 0.9280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9114 1.5930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6490 5.4236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 4.8036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8890 5.4236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 8.9605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 8.7335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 7.8866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2848 7.4236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 34 1 0 0 0 0 2 16 2 0 0 0 0 3 17 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 5 18 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 7 14 2 0 0 0 0 7 20 1 0 0 0 0 8 15 1 0 0 0 0 8 20 2 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 M CHG 2 3 -1 4 1 M END $$$$ DR1219 Oxybutynin chloride -OEChem-05042004302D 59 59 0 1 0 0 0 0 0999 V2000 3.7983 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4766 7.4501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9766 6.5841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9766 8.3162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4766 3.9860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 6.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6106 5.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 5.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 7.4501 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6106 4.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 4.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 4.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 8.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4766 7.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 8.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6106 8.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 9.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6106 9.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 10.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9766 6.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 5.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4766 3.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9766 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9766 4.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9766 4.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9766 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9766 4.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0135 6.7601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3985 6.5327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.8425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9532 5.8425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 6.5327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3985 4.3675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 4.3675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9532 5.0578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0781 3.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8751 3.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1666 7.9871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8796 8.6401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0736 8.6401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8796 10.2601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0736 10.2601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 11.0701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5592 6.7962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8689 7.1947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8940 3.7740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5843 3.3754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3940 2.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0843 2.5094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0843 5.4626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3940 5.0641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9766 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5966 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9766 3.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9766 4.2320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5966 4.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9766 5.4720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7983 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 59 1 0 0 0 0 2 9 1 0 0 0 0 2 39 1 0 0 0 0 3 14 1 0 0 0 0 3 20 1 0 0 0 0 4 14 2 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 28 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 16 18 2 0 0 0 0 16 41 1 0 0 0 0 17 19 2 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 25 3 0 0 0 0 22 25 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 26 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 27 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 M END $$$$ DR1221 Oxycodone hydrochloride -OEChem-05042004192D 46 49 0 1 0 0 0 0 0999 V2000 7.9157 3.1874 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8514 2.9055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7761 1.1355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 0.4505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 5.2548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7806 1.9016 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.3097 2.3771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1333 1.9016 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9570 2.3771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4860 1.9016 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8592 3.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3097 3.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1333 0.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9570 3.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2118 3.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1333 3.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3097 0.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 0.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 3.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4618 1.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1333 4.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 4.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3097 5.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 6.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2484 1.5786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6696 1.6651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9960 3.6793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2995 3.3414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3454 0.3679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 1.0582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5676 3.2205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1690 3.9108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8040 3.2584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1189 3.6875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9112 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7082 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8838 0.5249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0079 0.7471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8841 0.7155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9157 1.5918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6703 5.0648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3097 5.8503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2400 6.2548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 6.8748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.2548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9157 3.1874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 46 1 0 0 0 0 2 10 1 0 0 0 0 2 19 1 0 0 0 0 8 3 1 1 0 0 0 3 37 1 0 0 0 0 4 18 2 0 0 0 0 5 22 1 0 0 0 0 5 24 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 1 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 25 1 6 0 0 0 10 18 1 0 0 0 0 10 26 1 1 0 0 0 11 15 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 17 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 19 22 2 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 M END $$$$ DR1224 Oxymetazoline -OEChem-05042004132D 43 44 0 0 0 0 0 0 0999 V2000 2.5369 1.4547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2395 -3.0398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0486 -1.6386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 2.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 2.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2177 -3.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7177 -2.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 1.2647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 3.4547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.0747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 3.4547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 1.8347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8890 2.4547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 3.0747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 3.0747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6490 2.4547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 1.8347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 -1.4377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 -2.1279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 -0.0084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 -1.0822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6910 -1.0822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -0.8553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3110 -0.0084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0261 -3.8374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7841 -3.4999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7788 -3.4547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2193 -2.7461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1326 -1.9210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 43 1 0 0 0 0 2 15 1 0 0 0 0 2 18 1 0 0 0 0 2 40 1 0 0 0 0 3 15 2 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 M END $$$$ DR1225 Oxymetholone -OEChem-05042004162D 56 59 0 1 0 0 0 0 0999 V2000 10.5383 1.8120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3889 -2.1314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5333 -0.5298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7820 -0.0791 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7820 0.9209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9160 -0.5791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0500 -0.0791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1400 -0.5859 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7282 1.2257 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9160 1.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0500 0.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1319 -1.6275 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7282 -0.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9321 -1.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3119 0.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0340 -2.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7820 1.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2131 -0.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1477 0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1965 -2.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4209 2.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2652 -0.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2569 -1.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4051 -0.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8720 -0.9243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6554 -0.9984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7861 0.3459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3145 1.8959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5175 1.8959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8379 1.5035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4394 0.8133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1352 -2.4775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4772 -0.9507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2656 -0.6930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1501 -2.2010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5412 -1.5051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7727 0.0062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7727 0.8357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6367 -2.6243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4350 -2.6212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4020 1.9209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7820 2.5409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1620 1.9209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6213 0.4448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8232 0.4602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7677 0.4093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1525 1.0340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5277 0.4188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7992 -2.6532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5975 -2.6501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0109 2.3678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2303 2.7672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8309 1.9867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1042 1.5589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4122 0.5802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 1 0 0 0 1 54 1 0 0 0 0 2 23 2 0 0 0 0 3 24 1 0 0 0 0 3 56 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 25 1 6 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 17 1 1 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 26 1 1 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 6 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 1 0 0 0 9 15 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 12 32 1 6 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 22 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 23 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 55 1 0 0 0 0 M END $$$$ DR1226 Oxymorphone -OEChem-05042004172D 41 45 0 1 0 0 0 0 0999 V2000 2.2314 -0.2572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1561 -2.0271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1607 -1.2611 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.6897 -0.7855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5133 -1.2611 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3370 -0.7855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -1.2611 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2392 -0.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 0.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 -2.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3370 0.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5918 -0.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 0.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 -2.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8418 -1.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 1.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 2.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6284 -1.5840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0496 -1.4975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3760 0.5166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6795 0.1787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7254 -2.7948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1239 -2.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9476 0.0579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5490 0.7481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1840 0.0957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4989 0.5249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2912 -3.1626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0882 -3.1626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2638 -2.6377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3879 -2.4155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.4471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2957 -1.5709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 1.9022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 2.6877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 18 1 0 0 0 0 7 2 1 1 0 0 0 2 35 1 0 0 0 0 3 17 2 0 0 0 0 4 21 1 0 0 0 0 4 41 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 1 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 23 1 6 0 0 0 9 17 1 0 0 0 0 9 24 1 1 0 0 0 10 14 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 18 21 2 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 22 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 22 40 1 0 0 0 0 M END $$$$ DR1227 Paclitaxel -OEChem-05042004072D 113119 0 1 0 0 0 0 0999 V2000 5.1483 -5.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3178 -4.1322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0057 -3.2798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4821 -1.9332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -3.0851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5446 -0.3023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8690 -1.9332 0.0000 O 0 0 0 0 0 0 0 0 0 0 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3.0556 5.2793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 25 1 0 0 0 0 17 2 1 1 0 0 0 2 36 1 0 0 0 0 20 3 1 1 0 0 0 3 37 1 0 0 0 0 21 4 1 6 0 0 0 4 84 1 0 0 0 0 22 5 1 6 0 0 0 5 85 1 0 0 0 0 30 6 1 6 0 0 0 6 39 1 0 0 0 0 7 26 2 0 0 0 0 31 8 1 1 0 0 0 8 40 1 0 0 0 0 9 36 2 0 0 0 0 10 37 2 0 0 0 0 11 39 2 0 0 0 0 12 40 2 0 0 0 0 42 13 1 1 0 0 0 13101 1 0 0 0 0 14 53 2 0 0 0 0 46 15 1 1 0 0 0 15 53 1 0 0 0 0 15103 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 16 63 1 1 0 0 0 17 19 1 0 0 0 0 17 25 1 0 0 0 0 18 22 1 0 0 0 0 18 26 1 0 0 0 0 18 29 1 6 0 0 0 19 23 1 0 0 0 0 19 64 1 1 0 0 0 20 21 1 0 0 0 0 20 65 1 0 0 0 0 21 24 1 0 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 22 66 1 0 0 0 0 23 67 1 0 0 0 0 23 68 1 0 0 0 0 24 28 1 0 0 0 0 24 33 1 0 0 0 0 24 34 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 28 30 1 0 0 0 0 28 32 2 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 0 0 0 0 31 32 1 0 0 0 0 31 77 1 0 0 0 0 32 35 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 34 81 1 0 0 0 0 34 82 1 0 0 0 0 34 83 1 0 0 0 0 35 86 1 0 0 0 0 35 87 1 0 0 0 0 35 88 1 0 0 0 0 36 38 1 0 0 0 0 37 41 1 0 0 0 0 38 89 1 0 0 0 0 38 90 1 0 0 0 0 38 91 1 0 0 0 0 39 43 1 0 0 0 0 40 42 1 0 0 0 0 41 44 2 0 0 0 0 41 45 1 0 0 0 0 42 46 1 0 0 0 0 42 92 1 0 0 0 0 43 93 1 0 0 0 0 43 94 1 0 0 0 0 43 95 1 0 0 0 0 44 47 1 0 0 0 0 44 96 1 0 0 0 0 45 48 2 0 0 0 0 45 97 1 0 0 0 0 46 50 1 0 0 0 0 46 98 1 0 0 0 0 47 49 2 0 0 0 0 47 99 1 0 0 0 0 48 49 1 0 0 0 0 48100 1 0 0 0 0 49102 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 51 54 1 0 0 0 0 51104 1 0 0 0 0 52 55 2 0 0 0 0 52105 1 0 0 0 0 53 56 1 0 0 0 0 54 57 2 0 0 0 0 54106 1 0 0 0 0 55 57 1 0 0 0 0 55107 1 0 0 0 0 56 58 2 0 0 0 0 56 59 1 0 0 0 0 57108 1 0 0 0 0 58 60 1 0 0 0 0 58109 1 0 0 0 0 59 61 2 0 0 0 0 59110 1 0 0 0 0 60 62 2 0 0 0 0 60111 1 0 0 0 0 61 62 1 0 0 0 0 61112 1 0 0 0 0 62113 1 0 0 0 0 M END $$$$ DR1229 Palbociclib -OEChem-05042004182D 62 66 0 0 0 0 0 0 0999 V2000 2.8660 -0.4601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.4948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6000 1.5023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3359 2.4956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.0607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.4843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 1.0124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 -2.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 -2.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -2.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -2.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5398 0.0000 C 0 0 0 0 0 0 0 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M END $$$$ DR1230 Paliperidone -OEChem-05042003532D 58 62 0 1 0 0 0 0 0999 V2000 14.5715 -0.8027 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.8031 -3.0244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9176 2.7082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.3264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.1736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8313 -2.8152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.6736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -1.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -1.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -0.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 0.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 -1.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.7082 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0000 0.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6360 -1.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3038 -2.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9467 -0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2823 -1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9252 -0.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5930 -1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -1.9464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5976 -2.3014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3947 -2.3014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4728 -0.4341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0742 0.2562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5196 -1.2188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9181 -1.9090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3947 0.6485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5976 0.6485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6626 0.6485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8656 0.6485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9996 -0.8014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7966 -0.8014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 -0.8401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 -0.8309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4471 2.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 0.2588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 -0.4309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 1.7781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 1.0883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5326 -0.0093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7081 1.1366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 1.9836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0881 2.2105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3843 3.0244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6964 -2.4209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1178 0.3247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 7 1 0 0 0 0 2 26 1 0 0 0 0 3 19 1 0 0 0 0 3 56 1 0 0 0 0 4 24 2 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 18 1 0 0 0 0 6 22 1 0 0 0 0 6 24 1 0 0 0 0 7 15 2 0 0 0 0 8 22 2 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 24 1 0 0 0 0 17 25 2 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 31 2 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 M END $$$$ DR1232 Palonosetron hydrochloride -OEChem-05042004272D 48 51 0 1 0 0 0 0 0999 V2000 7.5892 4.0629 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1885 4.1893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4208 6.6034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9205 4.1893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4208 6.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9205 5.1893 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6276 5.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4937 5.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2914 8.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3129 4.8571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2914 8.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 2.6893 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7865 3.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9205 2.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6460 2.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0545 3.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0545 2.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6594 1.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9366 1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8137 0.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1445 2.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0385 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1365 1.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9789 6.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4933 4.9520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1017 5.4968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9854 6.4027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.8057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1283 4.9298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2734 8.7061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6725 8.0504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9650 4.3439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8313 4.5170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9104 8.1223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2734 8.7061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5224 3.1147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3971 3.5816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9986 4.2719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2576 2.0926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8549 2.7782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8841 0.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2680 1.3213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4316 0.1968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2263 0.2222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6112 2.4986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0409 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5983 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5892 4.0629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 48 1 0 0 0 0 2 16 2 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 6 4 1 1 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 6 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 19 2 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 17 21 2 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 23 1 0 0 0 0 21 45 1 0 0 0 0 22 23 2 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 M END $$$$ DR1234 Panobinostat lactate -OEChem-05042004012D 61 62 0 1 0 0 0 0 0999 V2000 7.6575 10.4413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6145 10.8538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8116 15.1002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4096 14.6002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5436 16.1002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2152 0.8153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8150 4.5320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3039 9.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2152 2.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5259 3.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7988 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5044 3.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7988 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7935 4.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1042 5.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0827 5.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4364 6.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3934 6.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7470 7.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7255 7.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0362 8.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0147 8.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3254 9.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6776 14.6002 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6776 13.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5436 15.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5053 3.9949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9120 3.4626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5249 2.9618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1182 3.4941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4078 0.2259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4010 4.9935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7988 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4188 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7988 2.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8141 4.1186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4074 4.6509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4968 5.4335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8297 6.3052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 6.9733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3330 7.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6221 9.0018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4288 8.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7179 9.4418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6776 15.2202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0576 13.6002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6776 12.9802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2976 13.6002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2212 10.9816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2746 14.7902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9466 14.9102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 2 0 0 0 0 2 8 1 0 0 0 0 2 59 1 0 0 0 0 3 30 1 0 0 0 0 3 60 1 0 0 0 0 4 32 1 0 0 0 0 4 61 1 0 0 0 0 5 32 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 37 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 7 39 1 0 0 0 0 8 29 1 0 0 0 0 8 54 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 38 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 M END $$$$ DR1236 Pantoprazole sodium -OEChem-05042003572D 41 42 0 1 0 0 0 0 0999 V2000 8.8600 -0.0116 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 7.5870 1.7436 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0116 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4884 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.3600 0.8544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3600 0.8544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3600 0.8544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2764 0.7931 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 7.2764 -0.8163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8600 -1.7436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3600 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3600 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8600 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8600 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3600 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8600 -1.7436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8600 1.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3600 0.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7774 -1.0897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4676 -1.4882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.7984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9800 -0.8776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1700 -2.2806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3969 1.4104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1700 2.2574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3230 2.0304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.2016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3600 0.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9800 0.8544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3600 1.4744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 5 19 1 0 0 0 0 5 25 1 0 0 0 0 6 20 1 0 0 0 0 6 26 1 0 0 0 0 8 22 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 16 2 0 0 0 0 11 24 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 19 1 0 0 0 0 17 21 2 0 0 0 0 17 30 1 0 0 0 0 18 20 2 0 0 0 0 18 31 1 0 0 0 0 19 22 2 0 0 0 0 20 21 1 0 0 0 0 21 32 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 25 35 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 27 40 1 0 0 0 0 27 41 1 0 0 0 0 M CHG 2 2 1 9 -1 M END $$$$ DR1238 ANW-56373 -OEChem-05042004272D 42 42 0 0 0 0 0 0 0999 V2000 3.1350 8.2769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 8.2769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 9.7769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 3.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 2.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 7.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 9.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 9.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 9.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 9.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 7.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 9.8969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 8.9669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 3.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6490 6.7769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8890 6.7769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3110 9.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 10.0869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6910 10.3139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 10.3139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 10.0869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 9.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 4.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 3.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3110 3.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 3.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6910 4.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6490 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8890 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 8 14 1 0 0 0 0 8 20 1 0 0 0 0 9 15 1 0 0 0 0 9 21 1 0 0 0 0 10 16 1 0 0 0 0 10 22 1 0 0 0 0 11 17 1 0 0 0 0 11 23 1 0 0 0 0 12 18 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 M END $$$$ DR1239 Paramethadione -OEChem-05042004292D 22 22 0 1 0 0 0 0 0999 V2000 4.2601 0.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5202 -0.7407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 0.5194 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2601 1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 0.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1261 2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0480 2.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6495 1.4118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 1.4181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7194 1.0200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1174 0.2388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4361 1.4825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6630 2.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8161 2.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1401 -2.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 -2.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 7 2 0 0 0 0 3 9 2 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 M END $$$$ DR1240 Paramethasone -OEChem-05042004212D 57 60 0 1 0 0 0 0 0999 V2000 5.6489 -3.5791 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0319 1.7465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 0.9902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.9730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8566 2.9624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.4902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -0.5098 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -1.0098 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -0.5098 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 0.7949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 -0.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 0.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 -0.0098 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 0.4902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7510 -1.0167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5431 -2.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.5791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7430 -2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 1.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -0.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0465 2.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -2.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.3551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -1.4291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 -0.0848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.3815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -1.1238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.4651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.4651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2046 -0.5621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 1.1102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -2.6317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -1.9358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.4902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.1102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.4902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1087 -2.8901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -0.6298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5429 -0.0098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 0.6102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 -0.0215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 0.6033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 -0.0119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4476 2.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 0.1673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 1.6102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.2280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7757 2.9337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4502 2.2061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -0.6644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7928 3.5791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19 1 1 6 0 0 0 11 2 1 6 0 0 0 2 50 1 0 0 0 0 15 3 1 1 0 0 0 3 52 1 0 0 0 0 4 21 2 0 0 0 0 5 26 1 0 0 0 0 5 57 1 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 1 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 6 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 30 1 1 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 31 1 6 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 22 1 6 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 20 1 0 0 0 0 16 23 1 1 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 27 2 0 0 0 0 24 51 1 0 0 0 0 25 28 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 M END $$$$ DR1241 Paraoxon -OEChem-05042004302D 32 32 0 0 0 0 0 0 0999 V2000 4.0000 1.5000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 -3.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0000 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -3.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.1340 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7320 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6540 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2554 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 2.1540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 1.7554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5369 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5369 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0420 2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2690 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4220 4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 3.5420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 8 14 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 18 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 13 16 2 0 0 0 0 13 24 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 M CHG 2 6 -1 8 1 M END $$$$ DR1242 Parecoxib -OEChem-05042003542D 44 46 0 0 0 0 0 0 0999 V2000 5.6622 1.2694 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1622 -4.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6622 1.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6622 1.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3942 2.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 2.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1622 -4.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -2.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -1.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 -3.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4712 -3.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 -1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 -0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4223 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -2.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 -3.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 3.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -1.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 -3.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3942 4.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -1.5406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0652 -1.5406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 0.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0652 0.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1252 2.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6138 -3.5990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0119 -2.8178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2307 -2.4197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 -1.6163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 -4.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3162 4.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9176 3.6618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 -1.1157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 -3.7843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -2.1997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7042 3.7325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9312 4.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0842 4.8064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 5 21 2 0 0 0 0 6 21 1 0 0 0 0 6 31 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 16 2 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 23 1 0 0 0 0 19 35 1 0 0 0 0 20 24 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 22 26 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 25 2 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 M END $$$$ DR1245 Paroxetine hydrochloride -OEChem-05042004232D 46 48 0 1 0 0 0 0 0999 V2000 3.8317 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 2.4978 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0747 6.9978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6190 6.8025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6190 5.1931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 8.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 6.4978 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3426 6.9978 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6106 6.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 7.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6106 7.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2087 6.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 5.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6106 4.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 4.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6106 3.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 3.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9407 6.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 3.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8067 6.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9407 5.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6728 6.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6728 5.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8067 4.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2026 5.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0135 6.1878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8796 7.3078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.1055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3985 6.4152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9532 7.8902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 8.5804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3985 8.5804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.8902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8101 6.0229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6072 6.0229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 9.1178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0736 5.3078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8796 5.3078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0736 3.6878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8796 3.6878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8067 7.6178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4038 5.1878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8067 4.3778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6635 5.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6635 6.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8317 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 46 1 0 0 0 0 2 19 1 0 0 0 0 3 12 1 0 0 0 0 3 18 1 0 0 0 0 4 22 1 0 0 0 0 4 25 1 0 0 0 0 5 23 1 0 0 0 0 5 25 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 6 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 1 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 15 17 2 0 0 0 0 15 38 1 0 0 0 0 16 19 2 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 21 24 2 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 M END $$$$ DR1248 Pazopanib -OEChem-05042003512D 54 57 0 0 0 0 0 0 0999 V2000 3.7320 2.8450 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3241 -2.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7404 -2.9597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7404 -1.3503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0511 -0.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3241 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6404 -0.5924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2437 0.1896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4618 -0.2071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3241 -2.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9441 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3241 -1.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -4.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -4.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.3819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.3081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 10 1 0 0 0 0 1 20 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 21 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 5 24 1 0 0 0 0 6 12 2 0 0 0 0 7 23 1 0 0 0 0 7 28 1 0 0 0 0 7 47 1 0 0 0 0 8 19 2 0 0 0 0 8 28 1 0 0 0 0 9 28 2 0 0 0 0 9 31 1 0 0 0 0 10 53 1 0 0 0 0 10 54 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 29 1 0 0 0 0 20 22 2 0 0 0 0 20 25 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 26 1 0 0 0 0 22 30 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 29 31 2 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 M END $$$$ DR1249 Penbutolol -OEChem-05042004072D 50 51 0 1 0 0 0 0 0999 V2000 7.1962 -0.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7372 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1192 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2694 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4806 0.4491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0472 0.7814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3036 1.5705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5528 1.5705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8092 0.7814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0347 2.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3634 2.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4930 2.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8218 2.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -1.2444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.2444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -1.2444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -1.2444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.8064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.4066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 0.6335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 -0.2134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -1.9454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -2.1724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -1.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 13 2 1 6 0 0 0 2 50 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 11 31 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 21 1 0 0 0 0 16 38 1 0 0 0 0 17 21 2 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 M END $$$$ DR1250 NCI-C55743 -OEChem-05042004252D 29 28 0 0 0 0 0 0 0999 V2000 3.7320 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.9282 -0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 3.4641 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 -3.4641 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.9641 2.5981 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.9641 -2.5981 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4892 1.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4892 0.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 -1.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 -0.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 18 1 0 0 0 0 2 14 1 0 0 0 0 2 19 1 0 0 0 0 3 15 1 0 0 0 0 3 20 1 0 0 0 0 4 16 1 0 0 0 0 4 21 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 21 29 1 0 0 0 0 M CHG 8 5 -1 6 -1 7 -1 8 -1 13 1 14 1 15 1 16 1 M END $$$$ DR1252 Pentamidine isethionate -OEChem-05042004292D 75 74 0 0 0 0 0 0 0999 V2000 10.1060 0.8660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 8.3310 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.4050 7.1510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0031 11.6510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2400 0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 7.8310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7041 1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 8.8310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6060 1.7320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6060 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 9.1971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 7.4650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9409 4.1510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8691 16.1510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0749 5.6510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1371 16.1510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2711 9.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2711 8.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1371 10.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4050 8.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1371 11.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5390 6.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0031 12.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 7.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8691 13.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5390 5.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1371 13.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8070 5.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0031 14.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8070 6.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8691 14.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 5.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1371 14.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9409 5.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0031 15.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9720 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 8.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8380 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 8.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0590 10.2336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6605 9.5433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4831 8.0684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8816 8.7586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3491 9.5684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7477 10.2586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1930 8.7336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7945 8.0433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9250 11.7336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5265 11.0433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 7.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4061 12.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0759 5.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6002 12.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 6.9610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4061 14.4610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 4.5310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6002 14.4610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 3.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4779 3.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8691 16.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4061 15.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3706 1.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5735 1.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6675 9.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8705 9.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 5.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1371 16.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4395 0.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2366 0.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 7.8561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5335 7.8561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7030 0.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 8.1410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2410 1.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 8.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 2 0 0 0 0 1 10 2 0 0 0 0 1 36 1 0 0 0 0 2 6 1 0 0 0 0 2 11 2 0 0 0 0 2 12 2 0 0 0 0 2 37 1 0 0 0 0 3 20 1 0 0 0 0 3 22 1 0 0 0 0 4 21 1 0 0 0 0 4 23 1 0 0 0 0 5 72 1 0 0 0 0 6 73 1 0 0 0 0 7 38 1 0 0 0 0 7 74 1 0 0 0 0 8 39 1 0 0 0 0 8 75 1 0 0 0 0 13 34 1 0 0 0 0 13 58 1 0 0 0 0 13 59 1 0 0 0 0 14 35 1 0 0 0 0 14 60 1 0 0 0 0 14 61 1 0 0 0 0 15 34 2 0 0 0 0 15 66 1 0 0 0 0 16 35 2 0 0 0 0 16 67 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 24 2 0 0 0 0 22 26 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 24 30 1 0 0 0 0 24 50 1 0 0 0 0 25 31 1 0 0 0 0 25 51 1 0 0 0 0 26 32 2 0 0 0 0 26 52 1 0 0 0 0 27 33 2 0 0 0 0 27 53 1 0 0 0 0 28 30 2 0 0 0 0 28 32 1 0 0 0 0 28 34 1 0 0 0 0 29 31 2 0 0 0 0 29 33 1 0 0 0 0 29 35 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 36 38 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 37 39 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 M END $$$$ DR1253 Pentifylline -OEChem-05042004272D 39 40 0 0 0 0 0 0 0999 V2000 8.0622 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8744 0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8744 -0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4580 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1851 1.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0780 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7744 1.5626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3777 2.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5958 1.9479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 14 2 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 17 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 5 19 1 0 0 0 0 6 13 1 0 0 0 0 6 16 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 15 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 15 18 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 M END $$$$ DR1254 Pentobarbital -OEChem-05042004132D 34 34 0 1 0 0 0 0 0999 V2000 5.4641 -0.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 0.6340 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7320 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2320 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5420 1.1709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2571 1.8985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2571 1.1015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8147 0.8460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1244 1.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2320 0.0140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8520 0.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2320 1.2540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 1.9675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 2.7646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 1.2540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6120 0.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 0.0140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.5420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 3.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 11 2 0 0 0 0 3 15 2 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 4 30 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 14 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 16 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 M END $$$$ DR1255 Pentoxifylline -OEChem-05042004132D 38 39 0 0 0 0 0 0 0999 V2000 8.0622 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8744 0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8744 -0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4580 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1851 1.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0780 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7744 1.5626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3777 2.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5958 1.9479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 14 2 0 0 0 0 3 19 2 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 7 13 1 0 0 0 0 7 16 2 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 15 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 15 19 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 M END $$$$ DR1256 Perampanel -OEChem-05042004322D 42 45 0 0 0 0 0 0 0999 V2000 3.7320 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 25 2 0 0 0 0 4 27 3 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 2 0 0 0 0 13 27 1 0 0 0 0 14 19 1 0 0 0 0 14 30 1 0 0 0 0 15 20 1 0 0 0 0 15 31 1 0 0 0 0 16 21 2 0 0 0 0 16 32 1 0 0 0 0 17 24 1 0 0 0 0 17 33 1 0 0 0 0 18 22 1 0 0 0 0 18 34 1 0 0 0 0 19 22 2 0 0 0 0 19 35 1 0 0 0 0 20 23 2 0 0 0 0 20 36 1 0 0 0 0 21 23 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 26 2 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 M END $$$$ DR1258 Perazine -OEChem-05042004242D 61 63 0 0 0 0 0 0 0999 V2000 3.2018 0.6546 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8694 11.2160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1995 10.7160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7354 9.7160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3335 12.2160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9338 5.6546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6659 6.6546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 2.6546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7998 5.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9338 6.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 5.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6659 5.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7998 7.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 4.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 3.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5319 7.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 2.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 2.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 1.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 1.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9617 2.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4418 2.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9617 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4418 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8678 2.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 2.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8678 1.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 1.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6014 11.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4674 10.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7354 10.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3335 11.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4013 4.6797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1984 4.6797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7218 7.2372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3232 6.5470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8557 5.7372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4572 5.0470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8779 5.0720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2764 5.7623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1984 7.6296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4013 7.6296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2798 3.5720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6784 4.2623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9897 4.2372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5912 3.5470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8419 6.6177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 7.4646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2219 7.6916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9546 3.3092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 3.3092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9546 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4035 2.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4035 0.8217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6014 11.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4674 10.0960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3324 10.9060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7364 11.0260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 31 1 0 0 0 0 2 60 1 0 0 0 0 3 32 1 0 0 0 0 3 61 1 0 0 0 0 4 31 2 0 0 0 0 5 32 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 18 20 1 0 0 0 0 18 22 2 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 21 50 1 0 0 0 0 22 26 1 0 0 0 0 22 51 1 0 0 0 0 23 27 1 0 0 0 0 23 52 1 0 0 0 0 24 28 1 0 0 0 0 24 53 1 0 0 0 0 25 27 2 0 0 0 0 25 54 1 0 0 0 0 26 28 2 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 29 58 1 0 0 0 0 30 32 1 0 0 0 0 30 59 1 0 0 0 0 M END $$$$ DR1260 WSM-3978G -OEChem-05042004142D 55 57 0 1 0 0 0 0 0999 V2000 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 19 1 0 0 0 0 1 49 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 21 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 22 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 23 1 0 0 0 0 5 10 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 12 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 14 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 17 1 0 0 0 0 10 34 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 20 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 M END $$$$ DR1262 Permethrin -OEChem-05042004082D 46 48 0 1 0 0 0 0 0999 V2000 3.8660 -5.1830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -5.1830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -0.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 3.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.1830 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3660 -2.3170 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8660 -4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -4.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 4.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 5.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 4.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7056 -3.7819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9649 -2.1565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -4.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -4.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -3.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0200 0.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6215 0.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -0.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 2.5630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2932 4.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0991 3.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 5.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0991 4.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 4 12 2 0 0 0 0 5 18 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 2 0 0 0 0 11 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 17 19 2 0 0 0 0 17 39 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END $$$$ DR1263 M-813 -OEChem-05042003532D 60 64 0 1 0 0 0 0 0999 V2000 13.7917 -0.0181 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 2.9692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -0.5413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 1.2139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -0.5181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2619 -0.5181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8455 0.2866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 0.7139 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 2.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 2.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 1.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 0.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -1.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 0.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -1.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 0.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2619 -0.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8455 -1.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7960 -1.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6393 -2.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5403 -1.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3836 -2.9692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3341 -2.6585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8220 2.5592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8220 -0.1313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 2.6889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 2.6889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 2.2966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.6063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.8216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 0.1313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 1.8245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 0.1359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 -0.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3445 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6542 0.9585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6793 -0.7302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3695 -1.1287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1793 -1.5962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8695 -1.9947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8695 0.9585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1793 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6542 -1.9947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3445 -1.5962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3445 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6542 0.9585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0499 -2.4940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1296 -1.4874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2557 -3.5759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7956 -3.0726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 26 1 0 0 0 0 2 14 2 0 0 0 0 3 15 2 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 24 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 31 1 6 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 32 1 6 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 57 1 0 0 0 0 28 30 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 M END $$$$ DR1264 Perphenazine -OEChem-05042004142D 53 56 0 0 0 0 0 0 0999 V2000 10.7263 -2.2685 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.2927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.7073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 -2.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4362 -2.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 -4.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4362 -4.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -2.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5301 -2.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -3.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5301 -3.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -0.2676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.5997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.2899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.8150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.1247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 2.6823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 2.6823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.0997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.7899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 -0.6850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -1.3753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.3150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.6247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.4003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.7101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 3.0997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 3.7899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 -1.6380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4434 -1.6380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 -4.9473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4434 -4.9473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9944 -2.4598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 -4.1255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9944 -4.1255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 15 1 0 0 0 0 3 50 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 20 46 1 0 0 0 0 21 25 1 0 0 0 0 21 47 1 0 0 0 0 22 26 2 0 0 0 0 22 48 1 0 0 0 0 23 27 1 0 0 0 0 23 49 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 M END $$$$ DR1269 Pexidartinib -OEChem-05042004022D 44 47 0 0 0 0 0 0 0999 V2000 2.0000 -0.9700 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 14.9722 2.5918 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 13.7874 3.3640 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 14.1999 1.4070 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -2.7747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7690 0.6101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.9700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4798 -0.5466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7045 1.2288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 -0.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 -0.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -1.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 0.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5013 -0.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7905 0.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0796 1.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1226 1.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0582 1.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3688 2.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7260 1.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3473 2.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0152 2.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9937 2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8344 0.4049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2411 -0.1274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -1.9700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 -3.3640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7301 1.4035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3087 -1.3421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0591 2.1803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4658 1.6480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3152 1.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1830 0.1487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.7800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9547 3.1789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5334 0.4333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5399 3.5129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 29 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 33 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 40 1 0 0 0 0 7 14 1 0 0 0 0 7 24 2 0 0 0 0 8 18 1 0 0 0 0 8 19 2 0 0 0 0 9 26 1 0 0 0 0 9 28 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 15 32 1 0 0 0 0 16 23 2 0 0 0 0 16 34 1 0 0 0 0 17 21 2 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 23 24 1 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 29 1 0 0 0 0 M END $$$$ DR1270 Phenacetin -OEChem-05042004142D 26 26 0 0 0 0 0 0 0999 V2000 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 20 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 M END $$$$ DR1272 Phenelzine -OEChem-05042004072D 22 22 0 0 0 0 0 0 0999 V2000 3.7320 1.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.1074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.7977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 17 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 7 9 2 0 0 0 0 7 16 1 0 0 0 0 8 10 2 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 M END $$$$ DR1273 Phenformin -OEChem-05042004292D 30 30 0 0 0 0 0 0 0999 V2000 3.7320 0.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 14 2 0 0 0 0 2 14 1 0 0 0 0 2 15 2 0 0 0 0 3 14 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 15 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 15 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 10 12 2 0 0 0 0 10 21 1 0 0 0 0 11 13 2 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 M END $$$$ DR1275 Phenobarbital -OEChem-05042004142D 29 30 0 0 0 0 0 0 0999 V2000 5.4641 0.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2320 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7320 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2320 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8147 1.2790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1244 1.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 1.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6120 1.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 0.4470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5420 0.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 1.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3520 1.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9220 3.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5420 3.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 14 2 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 4 23 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 12 25 1 0 0 0 0 13 16 2 0 0 0 0 13 26 1 0 0 0 0 15 17 2 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M END $$$$ DR1276 ENT-1814 -OEChem-05042004322D 13 13 0 0 0 0 0 0 0999 V2000 2.8660 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 M END $$$$ DR1277 Phenolphthalein -OEChem-05042004142D 38 41 0 0 0 0 0 0 0999 V2000 5.2619 -1.4929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -3.2482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6571 -0.2769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4488 3.1182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6730 -0.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3709 0.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0813 0.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0413 1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2594 -1.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3931 0.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0760 0.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7339 1.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2541 -1.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0857 1.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6624 -0.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7562 2.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7177 0.8297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6475 0.8755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0062 -1.9614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9775 0.0130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 0.9963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1496 2.4170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6176 -1.7948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4795 1.5546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0206 -0.7792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8426 3.2482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 3 23 1 0 0 0 0 3 37 1 0 0 0 0 4 24 1 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 7 14 1 0 0 0 0 8 13 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 16 2 0 0 0 0 11 17 1 0 0 0 0 11 25 1 0 0 0 0 12 19 1 0 0 0 0 12 26 1 0 0 0 0 13 20 1 0 0 0 0 13 27 1 0 0 0 0 14 21 2 0 0 0 0 14 28 1 0 0 0 0 15 22 2 0 0 0 0 15 29 1 0 0 0 0 16 18 1 0 0 0 0 16 30 1 0 0 0 0 17 18 2 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 23 2 0 0 0 0 19 33 1 0 0 0 0 20 24 2 0 0 0 0 20 34 1 0 0 0 0 21 23 1 0 0 0 0 21 35 1 0 0 0 0 22 24 1 0 0 0 0 22 36 1 0 0 0 0 M END $$$$ DR1279 Phenprocoumon -OEChem-05042004192D 37 39 0 1 0 0 0 0 0999 V2000 4.6660 -1.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.2673 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3981 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 0.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1860 1.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 1.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5741 1.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 2.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9541 2.3043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7272 -1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -2.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5331 0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5331 -1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 8 1 0 0 0 0 2 36 1 0 0 0 0 3 11 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 22 1 0 0 0 0 5 10 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 12 16 1 0 0 0 0 12 28 1 0 0 0 0 13 17 2 0 0 0 0 13 29 1 0 0 0 0 14 18 2 0 0 0 0 15 20 1 0 0 0 0 15 30 1 0 0 0 0 16 19 2 0 0 0 0 16 31 1 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 18 21 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 37 1 0 0 0 0 M END $$$$ DR1280 Phentermine -OEChem-05042004142D 26 26 0 0 0 0 0 0 0999 V2000 4.5981 1.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 2.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 0.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 2.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9220 2.5930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 1.7460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 0.0140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5420 -0.2130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 0.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 8 10 2 0 0 0 0 8 23 1 0 0 0 0 9 11 2 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 M END $$$$ DR1281 Phenylbutazone -OEChem-05042004142D 43 45 0 0 0 0 0 0 0999 V2000 2.0000 -0.7132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 1.3559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.9920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 0.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 1.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 0.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4912 3.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5202 -0.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8980 3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -2.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7281 -1.6914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -2.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 -0.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -3.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6791 -2.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -3.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2144 -0.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4223 -1.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5416 1.0993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1583 1.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2416 0.9099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5930 1.9227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5097 2.7154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9772 3.4251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0606 2.6324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4644 3.7398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1502 4.5584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 4.2442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -2.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2673 -2.1062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -2.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1344 0.5624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -3.8020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8080 -2.6068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -3.8020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6751 0.0618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -4.6120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0119 -1.5228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 24 1 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 18 1 0 0 0 0 14 34 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 20 2 0 0 0 0 16 36 1 0 0 0 0 17 21 2 0 0 0 0 17 37 1 0 0 0 0 18 22 2 0 0 0 0 18 38 1 0 0 0 0 19 23 2 0 0 0 0 19 39 1 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 M END $$$$ DR1282 Phenytoin -OEChem-05042003592D 31 33 0 0 0 0 0 0 0999 V2000 4.2451 2.1561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5529 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9379 0.1990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9943 1.8161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9982 0.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6562 -0.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9988 0.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0331 1.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5535 0.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7901 -0.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5293 1.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5222 -0.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4689 -0.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7901 -1.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5299 1.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5222 -1.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4695 -0.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6562 -2.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1088 -0.3970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2064 2.3987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2532 -0.5887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8579 1.9847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0591 -0.5887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7599 -0.8195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2532 -2.2087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2388 2.0412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0591 -2.2087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.7629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6562 -3.0187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3804 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 9 2 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 20 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 10 14 1 0 0 0 0 10 22 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 16 2 0 0 0 0 12 24 1 0 0 0 0 13 17 2 0 0 0 0 13 25 1 0 0 0 0 14 18 2 0 0 0 0 14 26 1 0 0 0 0 15 19 2 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 17 19 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 M END $$$$ DR1285 Pilocarpine -OEChem-05042004212D 31 32 0 1 0 0 0 0 0999 V2000 5.0032 -1.7161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4154 -2.5252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2828 0.9160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 2.5252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -0.1773 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6942 -0.7651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5032 0.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 -0.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -0.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 -1.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 1.3227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4738 2.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9519 1.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4907 -0.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9508 0.1042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5972 -0.1527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2912 1.4053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8926 0.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8786 -1.0172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6222 -0.2281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 0.0914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 -0.0743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -0.6644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5392 -1.5400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 -1.5859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0130 2.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5685 1.5943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8842 -0.1911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6196 -0.6686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0972 0.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 13 1 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 1 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 6 9 1 1 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 12 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 11 13 2 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END $$$$ DR1289 Pimecrolimus -OEChem-05042004252D 124127 0 1 0 0 0 0 0999 V2000 10.4815 3.6484 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1805 -2.9246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9534 -4.3774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4485 -3.9246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1805 -1.9246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9041 -0.6784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7060 -3.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7494 4.6484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4206 -2.5739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8041 2.4643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6362 -1.6784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4400 2.3215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5021 -1.1784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3145 -2.4246 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0583 -3.4404 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3027 -3.4404 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1805 -3.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0465 -2.4246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4485 -2.9246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5824 -2.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6165 -2.6834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4075 -4.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9126 -2.9246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8834 2.1484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6361 -0.6784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8834 3.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7494 1.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7494 3.6484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3577 -1.7175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5021 -2.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6155 2.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6155 3.1484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6361 0.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3682 -0.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9041 0.3216 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0380 0.8216 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5021 0.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3682 0.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1165 -3.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0174 1.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8438 0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0380 1.8216 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7701 -1.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8577 -0.8515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5904 -5.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5824 -4.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1720 2.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3060 0.8216 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1720 1.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5989 0.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7247 -0.0756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3060 1.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8491 -0.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2299 0.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6155 5.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3604 -0.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8938 -1.6860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6678 -3.3268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6932 -3.3268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7814 -4.4261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5796 -4.4261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9115 -3.2346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0208 -1.9862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2724 -1.8877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9939 -3.1753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8266 -4.5939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6241 -4.9584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9885 -4.1609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3465 2.4584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9000 -0.2534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6714 3.7310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2728 3.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3509 1.1734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1480 1.1734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2125 3.9584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9193 -1.2791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8208 -2.0275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8275 1.5658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2261 2.2560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6155 3.7684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1805 -1.3046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4241 0.9042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0255 0.2139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5802 -1.2611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9787 -0.5708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4119 -0.0341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7280 0.2846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9007 1.2965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1036 1.2965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9787 0.2139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5802 0.9042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5796 -3.2395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8065 -4.0864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6534 -3.8595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5424 2.0469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5999 1.5595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1124 -5.5433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9853 -5.6264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0684 -4.7535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5705 2.7965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7735 2.7965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2724 -3.8877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0455 -4.7346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8924 -4.9616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8215 1.1660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4820 1.8585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6351 1.6316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8620 0.7847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3262 -0.5506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1996 -0.4742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1232 0.3993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7682 -1.5967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4638 -1.0629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9301 -0.3673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8493 0.4118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3640 1.0442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6964 3.0749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9255 4.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1524 5.4584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3055 5.6853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7457 -0.6335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4413 -1.1673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9751 -0.4717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32 1 1 1 0 0 0 2 14 1 0 0 0 0 2 18 1 0 0 0 0 16 3 1 6 0 0 0 3 45 1 0 0 0 0 19 4 1 1 0 0 0 4 46 1 0 0 0 0 18 5 1 6 0 0 0 5 81 1 0 0 0 0 6 35 1 0 0 0 0 6 43 1 0 0 0 0 7 23 2 0 0 0 0 28 8 1 1 0 0 0 8 55 1 0 0 0 0 9 30 2 0 0 0 0 42 10 1 6 0 0 0 10118 1 0 0 0 0 11 43 2 0 0 0 0 12 52 2 0 0 0 0 13 25 1 0 0 0 0 13 30 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 14 57 1 6 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 22 1 6 0 0 0 15 58 1 0 0 0 0 16 17 1 0 0 0 0 16 59 1 0 0 0 0 17 60 1 0 0 0 0 17 61 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 62 1 0 0 0 0 20 21 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 21 29 1 0 0 0 0 21 39 1 1 0 0 0 21 65 1 0 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 23 30 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 40 1 1 0 0 0 24 69 1 0 0 0 0 25 33 1 0 0 0 0 25 43 1 0 0 0 0 25 70 1 1 0 0 0 26 28 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 27 31 1 0 0 0 0 27 73 1 0 0 0 0 27 74 1 0 0 0 0 28 32 1 0 0 0 0 28 75 1 0 0 0 0 29 44 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 31 32 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 32 80 1 0 0 0 0 33 37 1 0 0 0 0 33 82 1 0 0 0 0 33 83 1 0 0 0 0 34 38 1 0 0 0 0 34 84 1 0 0 0 0 34 85 1 0 0 0 0 35 36 1 0 0 0 0 35 41 1 1 0 0 0 35 86 1 0 0 0 0 36 42 1 0 0 0 0 36 49 1 6 0 0 0 36 87 1 0 0 0 0 37 38 1 0 0 0 0 37 88 1 0 0 0 0 37 89 1 0 0 0 0 38 90 1 0 0 0 0 38 91 1 0 0 0 0 39 92 1 0 0 0 0 39 93 1 0 0 0 0 39 94 1 0 0 0 0 40 41 2 0 0 0 0 40 95 1 0 0 0 0 41 51 1 0 0 0 0 42 47 1 0 0 0 0 42 96 1 0 0 0 0 44 50 2 0 0 0 0 44 53 1 0 0 0 0 45 97 1 0 0 0 0 45 98 1 0 0 0 0 45 99 1 0 0 0 0 46102 1 0 0 0 0 46103 1 0 0 0 0 46104 1 0 0 0 0 47 52 1 0 0 0 0 47100 1 0 0 0 0 47101 1 0 0 0 0 48 50 1 0 0 0 0 48 52 1 0 0 0 0 48 54 1 6 0 0 0 48105 1 0 0 0 0 49106 1 0 0 0 0 49107 1 0 0 0 0 49108 1 0 0 0 0 50109 1 0 0 0 0 51110 1 0 0 0 0 51111 1 0 0 0 0 51112 1 0 0 0 0 53113 1 0 0 0 0 53114 1 0 0 0 0 53115 1 0 0 0 0 54 56 1 0 0 0 0 54116 1 0 0 0 0 54117 1 0 0 0 0 55119 1 0 0 0 0 55120 1 0 0 0 0 55121 1 0 0 0 0 56122 1 0 0 0 0 56123 1 0 0 0 0 56124 1 0 0 0 0 M END $$$$ DR1291 Pimozide -OEChem-05042003582D 63 67 0 0 0 0 0 0 0999 V2000 10.8600 -1.1963 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.4312 5.5830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -4.1889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 -0.5326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -3.3842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -4.9936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -2.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 -1.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -2.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 -0.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 -1.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 0.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 0.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2101 1.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -4.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1886 1.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8564 1.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4993 2.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8349 1.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8314 3.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5458 0.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4778 2.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5028 0.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1421 4.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2136 -0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7884 3.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1921 -0.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1206 4.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 -2.8951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7742 -1.3973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9385 -2.1772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 -2.8471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5812 -2.3148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6112 -0.1192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0179 -0.6515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8250 -1.5689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6607 -0.7890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9004 1.0376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3071 0.5053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9200 0.0045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5132 0.5368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1895 2.1943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5963 1.6620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9960 1.1916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -5.5830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.8089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.9989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0276 1.8321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2247 3.3478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9391 -0.0418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8918 2.4761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1095 0.6263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7280 4.8877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0210 -1.2476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3951 4.0160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 3 16 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 6 51 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 15 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 18 1 0 0 0 0 14 19 2 0 0 0 0 15 17 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 50 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 19 52 1 0 0 0 0 20 25 2 0 0 0 0 20 27 1 0 0 0 0 21 26 2 0 0 0 0 21 28 1 0 0 0 0 22 24 1 0 0 0 0 22 53 1 0 0 0 0 23 24 2 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 25 29 1 0 0 0 0 25 56 1 0 0 0 0 26 30 1 0 0 0 0 26 57 1 0 0 0 0 27 31 2 0 0 0 0 27 58 1 0 0 0 0 28 32 2 0 0 0 0 28 59 1 0 0 0 0 29 33 2 0 0 0 0 29 60 1 0 0 0 0 30 34 2 0 0 0 0 30 61 1 0 0 0 0 31 33 1 0 0 0 0 31 62 1 0 0 0 0 32 34 1 0 0 0 0 32 63 1 0 0 0 0 M END $$$$ DR1292 Pinacidil -OEChem-05042004142D 37 37 0 1 0 0 0 0 0999 V2000 3.7320 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 2 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 2 32 1 0 0 0 0 3 12 1 0 0 0 0 3 16 1 0 0 0 0 3 33 1 0 0 0 0 4 17 2 0 0 0 0 4 18 1 0 0 0 0 5 16 3 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 14 34 1 0 0 0 0 15 18 2 0 0 0 0 15 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 M END $$$$ DR1293 Pinaverium -OEChem-05042004092D 73 76 0 1 0 0 0 0 0999 V2000 3.1856 -2.7319 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.6600 0.8566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7174 -4.6098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0213 -5.6696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9988 -1.2026 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.6592 4.2510 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.0582 4.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9181 5.2169 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.1815 6.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4382 3.3853 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8848 4.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6092 3.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5582 3.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9242 4.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4731 2.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6251 1.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8119 0.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8468 -0.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5293 -2.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4689 -0.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8817 -1.6721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5299 -2.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4695 -0.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9166 -2.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7996 -3.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0686 -3.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8345 -4.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1035 -4.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9864 -4.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5655 -4.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1733 -6.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8493 3.6608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3684 5.6431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4993 6.7319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5683 6.2915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8960 3.0848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8798 5.5258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2705 4.9896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0343 4.1768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3181 3.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0212 3.0838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8682 2.8569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0951 3.7038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2342 4.2229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4612 5.0698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6142 5.2968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7054 1.8111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0796 2.5149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3928 2.4309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0186 1.7271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5797 0.9016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2055 0.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0791 -1.2475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4533 -0.5438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4430 -2.6995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1190 -2.2771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0437 -0.1223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3400 0.2519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 -1.7584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0733 -1.0824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9551 -2.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6588 -2.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5558 0.2245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8798 -0.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3254 -2.8124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5777 -4.5293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8940 -4.6057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0913 -3.7513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2369 -3.5541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8447 -5.6738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6475 -6.5281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5018 -6.7253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 28 1 0 0 0 0 4 31 1 0 0 0 0 5 30 1 0 0 0 0 5 32 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 23 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 24 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 25 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 66 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 M CHG 1 6 1 M END $$$$ DR1295 Pioglitazone hydrochloride -OEChem-05042004222D 47 48 0 1 0 0 0 0 0999 V2000 10.3934 5.4444 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7297 9.2133 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9501 5.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1775 11.2837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3934 9.8519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8988 10.8224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3521 3.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8162 9.6200 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9501 9.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9501 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9207 10.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8162 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0841 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9501 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0841 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0841 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8162 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0841 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3988 9.9564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3521 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8486 9.0008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7381 9.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3396 9.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3531 7.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5472 7.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2962 3.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6947 3.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8720 5.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 4.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3531 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5472 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1510 11.3888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7550 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4079 2.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0094 1.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3521 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9491 3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2400 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3934 5.4444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 47 1 0 0 0 0 2 8 1 0 0 0 0 2 20 1 0 0 0 0 3 14 1 0 0 0 0 3 16 1 0 0 0 0 4 11 2 0 0 0 0 5 20 2 0 0 0 0 6 11 1 0 0 0 0 6 20 1 0 0 0 0 6 38 1 0 0 0 0 7 19 2 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 12 17 1 0 0 0 0 12 30 1 0 0 0 0 13 18 2 0 0 0 0 13 31 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 2 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 26 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END $$$$ DR1296 Piperaquine -OEChem-05042003542D 69 74 0 0 0 0 0 0 0999 V2000 9.8482 6.8020 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.7914 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 1.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 2.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -3.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5923 3.7327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -6.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -4.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 3.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -5.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7263 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -5.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7263 4.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -6.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9502 4.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -4.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5923 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -6.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7423 5.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -6.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9422 5.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -5.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8443 5.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -6.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1841 1.3153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7856 0.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3181 -0.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9196 -0.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6082 -0.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0067 -0.1596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7297 0.2578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5267 0.2578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0501 2.8153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6516 2.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4520 -1.6847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0535 -2.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0067 -2.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6082 -1.6847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2063 0.6501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6048 1.3404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5267 3.2076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7297 3.2076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0535 -3.1596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4520 -3.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6082 -3.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0067 -3.1596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7263 1.6127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 -4.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4169 3.9234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -4.1127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1292 2.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 -6.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2828 5.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -7.4219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4041 5.5891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 -4.9344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 37 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 20 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 21 1 0 0 0 0 7 26 2 0 0 0 0 7 30 1 0 0 0 0 8 27 2 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 16 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 17 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 18 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 19 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 21 23 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 28 1 0 0 0 0 23 27 1 0 0 0 0 23 29 1 0 0 0 0 24 30 2 0 0 0 0 24 60 1 0 0 0 0 25 31 2 0 0 0 0 25 61 1 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 28 34 2 0 0 0 0 28 62 1 0 0 0 0 29 35 2 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 32 36 2 0 0 0 0 32 66 1 0 0 0 0 33 37 2 0 0 0 0 33 67 1 0 0 0 0 34 36 1 0 0 0 0 34 68 1 0 0 0 0 35 37 1 0 0 0 0 35 69 1 0 0 0 0 M END $$$$ DR1297 Piperazine -OEChem-05042004142D 16 16 0 0 0 0 0 0 0999 V2000 2.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 M END $$$$ DR1298 GTPL7557 -OEChem-05042004232D 65 68 0 0 0 0 0 0 0999 V2000 7.1962 -4.2927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.7263 -2.2685 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.7073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2296 -3.1326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2229 -1.4044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5904 -1.7652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 -2.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -2.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4362 -2.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 -4.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -3.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4362 -4.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5301 -2.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5301 -3.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4583 -2.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5865 -0.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 2.6823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 2.6823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.8150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.1247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.5997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.2899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -0.2676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.3150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.6247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.0997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.7899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 -0.6850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -1.3753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 3.0997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 3.7899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.4003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.7101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 -1.6380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4434 -1.6380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 -4.9473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 -4.1255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4434 -4.9473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9944 -2.4598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9944 -4.1255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1504 -2.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9964 -2.5698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7662 -1.7237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2065 -0.7628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5841 -0.1452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9665 -0.7676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 8 1 0 0 0 0 2 24 1 0 0 0 0 3 17 1 0 0 0 0 3 52 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 17 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 18 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 22 28 2 0 0 0 0 23 24 2 0 0 0 0 23 53 1 0 0 0 0 24 27 1 0 0 0 0 25 29 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 28 30 1 0 0 0 0 28 57 1 0 0 0 0 29 30 2 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 M END $$$$ DR1299 Pirfenidone -OEChem-05042004092D 25 26 0 0 0 0 0 0 0999 V2000 2.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 3 9 2 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 10 13 2 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 14 2 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 M END $$$$ DR1300 Piroxicam -OEChem-05042004192D 36 38 0 1 0 0 0 0 0999 V2000 4.6660 -2.0670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1660 -2.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1660 -2.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.5670 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.3981 0.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -2.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -2.7216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0881 -2.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 -2.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7081 -1.5300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 0.5876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.8999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.2341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8612 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7272 2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5331 1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5331 2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 4 12 1 0 0 0 0 4 32 1 0 0 0 0 5 16 2 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 16 1 0 0 0 0 7 19 1 0 0 0 0 7 31 1 0 0 0 0 8 19 1 0 0 0 0 8 22 2 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 18 1 0 0 0 0 15 28 1 0 0 0 0 17 18 2 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 33 1 0 0 0 0 21 23 2 0 0 0 0 21 34 1 0 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 M END $$$$ DR1304 Pirprofen -OEChem-05042004072D 31 32 0 1 0 0 0 0 0999 V2000 2.0000 1.1356 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.1356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 2.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 2.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8644 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2320 3.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 3.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 2.1864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1075 2.9755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3566 2.9755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 2.1864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.4844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5965 4.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8676 4.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.8275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.6744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -2.9014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.6744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 17 1 0 0 0 0 2 31 1 0 0 0 0 3 17 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 11 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 22 1 0 0 0 0 10 11 2 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 M END $$$$ DR1306 Pitavastatin calcium -OEChem-05042004162D 109114 0 1 0 0 0 0 0999 V2000 13.3263 -0.5670 0.0000 Ca 0 2 0 0 0 0 0 0 0 0 0 0 4.6660 3.4330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 21.9865 3.4330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5224 0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7904 0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4603 -1.0670 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.5942 0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1923 -1.0670 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 15.0583 0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.9865 -2.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2545 -2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8981 -3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3981 -2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2545 -2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7545 -3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1205 -2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1205 -1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9865 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8526 -2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8526 -1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2545 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9865 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -2.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7465 -2.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7465 -0.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3885 -1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.5670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.5224 -0.5670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6526 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6526 -1.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1205 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8526 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6564 -1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1205 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8526 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -0.5670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.7904 -0.5670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6660 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9865 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 -1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9244 -1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0583 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5586 -1.9681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0940 -1.9681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4231 -3.8315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3730 -3.8315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9807 -2.7790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5058 -1.9564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1468 -1.9564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6719 -2.7790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2795 -3.8315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2294 -3.8315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2545 0.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -3.2216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7393 -3.2216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 0.0876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7393 0.0876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3885 -1.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5932 -0.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9855 -0.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.3999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.1883 -2.3999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.7341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.1883 -0.7341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2631 0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5836 0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.3895 0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5976 -1.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3947 -1.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2579 -1.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0549 -1.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2631 2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5836 2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.3895 2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3252 -0.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3273 -0.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 0.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0594 0.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3297 -1.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1267 -1.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5258 -1.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3229 -1.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3991 0.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3273 0.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 58 1 0 0 0 0 3 59 1 0 0 0 0 40 4 1 1 0 0 0 4102 1 0 0 0 0 41 5 1 6 0 0 0 5103 1 0 0 0 0 56 6 1 1 0 0 0 6108 1 0 0 0 0 57 7 1 6 0 0 0 7109 1 0 0 0 0 8 62 1 0 0 0 0 9 62 2 0 0 0 0 10 63 1 0 0 0 0 11 63 2 0 0 0 0 12 20 2 0 0 0 0 12 26 1 0 0 0 0 13 21 2 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 14 64 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 15 65 1 0 0 0 0 16 17 1 0 0 0 0 16 66 1 0 0 0 0 16 67 1 0 0 0 0 17 68 1 0 0 0 0 17 69 1 0 0 0 0 18 19 1 0 0 0 0 18 70 1 0 0 0 0 18 71 1 0 0 0 0 19 72 1 0 0 0 0 19 73 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 30 1 0 0 0 0 23 25 2 0 0 0 0 23 31 1 0 0 0 0 24 28 1 0 0 0 0 24 32 1 0 0 0 0 25 29 1 0 0 0 0 25 33 1 0 0 0 0 26 28 1 0 0 0 0 26 34 2 0 0 0 0 27 29 1 0 0 0 0 27 35 2 0 0 0 0 28 36 2 0 0 0 0 29 37 2 0 0 0 0 30 38 2 0 0 0 0 30 74 1 0 0 0 0 31 39 2 0 0 0 0 31 75 1 0 0 0 0 32 46 2 0 0 0 0 32 47 1 0 0 0 0 33 48 2 0 0 0 0 33 49 1 0 0 0 0 34 42 1 0 0 0 0 34 76 1 0 0 0 0 35 43 1 0 0 0 0 35 77 1 0 0 0 0 36 44 1 0 0 0 0 36 78 1 0 0 0 0 37 45 1 0 0 0 0 37 79 1 0 0 0 0 38 40 1 0 0 0 0 38 80 1 0 0 0 0 39 41 1 0 0 0 0 39 81 1 0 0 0 0 40 50 1 0 0 0 0 40 82 1 0 0 0 0 41 51 1 0 0 0 0 41 83 1 0 0 0 0 42 44 2 0 0 0 0 42 84 1 0 0 0 0 43 45 2 0 0 0 0 43 85 1 0 0 0 0 44 86 1 0 0 0 0 45 87 1 0 0 0 0 46 52 1 0 0 0 0 46 88 1 0 0 0 0 47 53 2 0 0 0 0 47 89 1 0 0 0 0 48 54 1 0 0 0 0 48 90 1 0 0 0 0 49 55 2 0 0 0 0 49 91 1 0 0 0 0 50 56 1 0 0 0 0 50 92 1 0 0 0 0 50 93 1 0 0 0 0 51 57 1 0 0 0 0 51 94 1 0 0 0 0 51 95 1 0 0 0 0 52 58 2 0 0 0 0 52 96 1 0 0 0 0 53 58 1 0 0 0 0 53 97 1 0 0 0 0 54 59 2 0 0 0 0 54 98 1 0 0 0 0 55 59 1 0 0 0 0 55 99 1 0 0 0 0 56 60 1 0 0 0 0 56100 1 0 0 0 0 57 61 1 0 0 0 0 57101 1 0 0 0 0 60 62 1 0 0 0 0 60104 1 0 0 0 0 60105 1 0 0 0 0 61 63 1 0 0 0 0 61106 1 0 0 0 0 61107 1 0 0 0 0 M CHG 3 1 2 8 -1 10 -1 M END $$$$ DR1308 Pizotifen -OEChem-05042004032D 42 45 0 0 0 0 0 0 0999 V2000 2.3899 2.4000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5037 -2.0953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5037 -0.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6377 -0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3697 -0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5037 0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6376 -1.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3697 -1.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4047 1.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6027 1.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6272 2.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0037 3.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0037 3.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3802 2.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5037 -3.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7480 0.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1572 0.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6177 2.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1549 0.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3867 1.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4256 -0.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0271 -0.7030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9803 -0.7030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5818 -0.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0271 -1.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4256 -2.1779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5818 -2.1779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9803 -1.4877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5623 3.3643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8658 3.6998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 3.6998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4451 3.3643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8837 -3.0953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5037 -3.7153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1237 -3.0953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6914 0.2135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0123 0.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7487 3.2418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 1.3477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6078 0.4942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 1 0 0 0 0 0 0 0 0 0 5.4178 0.4626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6857 1.4626 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5518 -0.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7610 2.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6857 0.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1548 2.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2838 -0.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5678 -1.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7757 -0.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6698 -1.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7677 -1.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2838 -1.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1498 0.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0159 -0.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1498 -1.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0159 -1.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4220 -2.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8819 1.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0159 -3.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7479 -1.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8647 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1947 1.1178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4178 -0.1574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6857 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7618 3.5544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1445 3.0004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1083 -1.3827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2424 0.2719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8197 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7469 -1.3474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1498 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8324 -2.9181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5507 -3.3328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5019 1.4626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8819 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 1.4626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7059 -3.5744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5528 -3.3474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3259 -2.5005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0579 -1.5744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2848 -0.7274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4379 -0.5005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 12 2 1 6 0 0 0 2 39 1 0 0 0 0 3 16 2 0 0 0 0 4 20 1 0 0 0 0 4 27 1 0 0 0 0 5 21 1 0 0 0 0 5 27 1 0 0 0 0 6 24 1 0 0 0 0 6 28 1 0 0 0 0 7 25 1 0 0 0 0 7 29 1 0 0 0 0 8 26 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 6 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 32 1 1 0 0 0 11 13 1 0 0 0 0 11 17 1 6 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 19 2 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 22 25 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END $$$$ DR1312 Polyethylene glycol 400 -OEChem-05042003582D 10 9 0 0 0 0 0 0 0999 V2000 5.1350 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 M END $$$$ DR1313 Pomalidomide -OEChem-05042003552D 31 33 0 1 0 0 0 0 0999 V2000 6.2619 -2.0094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.4779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -2.0326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -0.2774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.2774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -1.1434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.2774 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.7619 0.5887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 0.5887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -1.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9519 0.2596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 1.1992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 0.8007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3445 0.8007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6542 1.1992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 -1.6803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.0326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.0326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 12 2 0 0 0 0 3 13 2 0 0 0 0 4 16 2 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 6 26 1 0 0 0 0 7 17 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 16 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 M END $$$$ DR1315 Ponatinib hydrochloride -OEChem-05042004132D 68 71 0 0 0 0 0 0 0999 V2000 6.3862 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.6145 2.4986 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.3534 3.1385 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.2544 3.7598 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0827 7.4574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3074 5.6820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6431 7.1706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7255 5.7626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 11.2324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2152 12.5371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 10.7324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2859 5.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9967 6.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9537 6.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6646 7.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6396 4.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6610 5.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3109 7.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9932 4.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3504 6.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0147 4.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3719 6.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7040 5.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3039 3.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4149 6.7131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4364 6.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1257 7.8699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7685 6.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1472 8.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4794 7.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7900 6.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5008 7.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8365 9.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2152 10.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 12.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5259 9.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7988 11.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 12.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 12.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 11.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0546 4.9006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8123 5.1482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6142 7.1205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4498 6.3406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3363 5.7322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5007 6.5122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8958 7.9521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1382 7.7045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4083 4.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1659 4.6101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7724 7.5009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7250 8.3764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8495 8.3290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7644 6.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6006 4.1444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1793 6.8900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3115 5.3012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5398 8.3314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9611 5.5857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3760 5.9198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6287 8.1447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8942 7.6659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3730 6.9313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4188 11.7324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 13.3524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 12.5424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 10.9224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3862 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 68 1 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 4 24 1 0 0 0 0 5 25 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 8 23 1 0 0 0 0 8 25 1 0 0 0 0 8 57 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 35 2 0 0 0 0 10 37 1 0 0 0 0 11 40 2 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 15 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 20 22 2 0 0 0 0 20 54 1 0 0 0 0 21 23 2 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 58 1 0 0 0 0 28 31 2 0 0 0 0 28 59 1 0 0 0 0 29 30 2 0 0 0 0 29 33 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 36 3 0 0 0 0 34 36 1 0 0 0 0 34 37 2 0 0 0 0 35 38 1 0 0 0 0 37 64 1 0 0 0 0 38 39 2 0 0 0 0 38 65 1 0 0 0 0 39 40 1 0 0 0 0 39 66 1 0 0 0 0 40 67 1 0 0 0 0 M END $$$$ DR1316 Posaconazole -OEChem-05042004132D 93 99 0 1 0 0 0 0 0999 V2000 3.4403 -3.4055 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1724 -6.4055 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8633 -1.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6403 -0.1673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6300 5.3874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8721 4.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4782 -2.0454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -1.0509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4446 1.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3467 1.6868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4599 3.8739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1509 2.9229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7689 2.9229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1724 -2.4055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1724 -2.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4814 -1.4545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6724 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2213 -2.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1724 -3.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4324 -1.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3063 -3.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0384 -3.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3063 -4.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0384 -4.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5914 0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1724 -5.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1877 0.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6525 2.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1388 0.7087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6035 2.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4935 0.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3345 -0.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7993 1.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -0.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2856 -0.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7504 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2977 1.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0477 4.6830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.0409 1.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5056 2.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0422 4.5784 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.1998 2.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6410 5.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9919 1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4567 3.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4599 3.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9599 2.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4490 3.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2288 6.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1075 -3.0221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 -2.5344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9198 -1.8929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0872 -0.4059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2575 -0.4059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7327 -3.0962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5124 -3.2620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5187 -1.7594 0.0000 H 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 19.7900 5.1448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2103 6.0425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1270 5.2498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4527 1.2208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5856 3.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9599 1.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8826 3.4127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7011 3.0985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0154 3.9170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7303 6.0411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5932 6.9071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7272 6.7699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.2466 5.3226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 28 1 0 0 0 0 3 15 1 0 0 0 0 3 18 1 0 0 0 0 4 21 1 0 0 0 0 4 27 1 0 0 0 0 43 5 1 1 0 0 0 5 93 1 0 0 0 0 6 48 2 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 7 26 1 0 0 0 0 8 36 2 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 33 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 39 1 0 0 0 0 11 26 2 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 48 1 0 0 0 0 13 44 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 49 2 0 0 0 0 15 16 1 0 0 0 0 15 19 1 1 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 1 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 61 1 0 0 0 0 24 28 2 0 0 0 0 24 62 1 0 0 0 0 25 28 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 27 34 2 0 0 0 0 27 35 1 0 0 0 0 29 31 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 32 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 37 2 0 0 0 0 33 38 1 0 0 0 0 34 37 1 0 0 0 0 34 73 1 0 0 0 0 35 38 2 0 0 0 0 35 74 1 0 0 0 0 36 75 1 0 0 0 0 37 76 1 0 0 0 0 38 77 1 0 0 0 0 39 41 2 0 0 0 0 39 42 1 0 0 0 0 40 43 1 0 0 0 0 40 45 1 1 0 0 0 40 78 1 0 0 0 0 41 46 1 0 0 0 0 41 79 1 0 0 0 0 42 47 2 0 0 0 0 42 80 1 0 0 0 0 43 50 1 0 0 0 0 43 81 1 0 0 0 0 44 46 2 0 0 0 0 44 47 1 0 0 0 0 45 51 1 0 0 0 0 45 82 1 0 0 0 0 45 83 1 0 0 0 0 46 84 1 0 0 0 0 47 85 1 0 0 0 0 49 86 1 0 0 0 0 50 87 1 0 0 0 0 50 88 1 0 0 0 0 50 89 1 0 0 0 0 51 90 1 0 0 0 0 51 91 1 0 0 0 0 51 92 1 0 0 0 0 M END $$$$ DR1317 HSDB-3165 -OEChem-05042003582D 25 23 0 1 0 0 0 0 0999 V2000 2.0000 -0.2500 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9 2 1 6 0 0 0 2 21 1 0 0 0 0 10 3 1 6 0 0 0 3 22 1 0 0 0 0 11 4 1 1 0 0 0 4 23 1 0 0 0 0 12 5 1 6 0 0 0 5 24 1 0 0 0 0 6 13 1 0 0 0 0 6 25 1 0 0 0 0 7 14 1 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 M CHG 2 1 1 7 -1 M END $$$$ DR1318 Practolol -OEChem-05042004142D 41 41 0 1 0 0 0 0 0999 V2000 5.4641 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 7 1 0 0 0 0 2 33 1 0 0 0 0 3 18 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 24 1 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 23 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 14 17 2 0 0 0 0 14 35 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 M END $$$$ DR1319 Prajmaline -OEChem-05042004282D 60 65 0 1 0 0 0 0 0999 V2000 3.8076 2.2338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6812 0.6460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1798 0.0797 0.0000 N 0 3 2 0 0 0 0 0 0 0 0 0 4.0899 -0.8758 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.9169 0.8889 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4862 1.5212 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5153 0.4335 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6105 -0.5526 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7056 -1.5387 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7782 -0.3757 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0846 1.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5142 1.5261 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8734 -1.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0121 -0.0972 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2750 -0.9064 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3449 -0.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6645 0.4335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4016 -0.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2531 -1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1626 -1.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0952 1.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0983 -1.8758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5693 -0.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5621 -2.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4966 -2.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2629 0.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7347 1.7192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0661 2.1427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1601 -1.2734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3373 -2.1074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6312 -1.2129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3169 1.6407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5588 1.3944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7523 2.0986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2594 -1.4480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8518 -1.9814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6185 -0.2261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4666 -1.4960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8599 -1.2518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7249 -0.9011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 -1.0280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2748 -0.4947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9684 2.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6284 -1.5752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7807 -1.8412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2876 0.5171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2868 1.6555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4784 -1.8810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1036 -2.4957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7183 -1.8705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3777 -1.1422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9725 -2.2569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7537 -2.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1518 -1.8738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9122 -3.0396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7037 -3.4169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0810 -2.6254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8481 1.3497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3936 -0.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 6 0 0 0 1 44 1 0 0 0 0 14 2 1 6 0 0 0 2 47 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 3 16 1 6 0 0 0 4 10 1 0 0 0 0 4 18 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 28 1 6 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 29 1 6 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 17 1 6 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 6 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 31 1 1 0 0 0 10 32 1 1 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 15 19 1 1 0 0 0 15 39 1 0 0 0 0 16 20 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 25 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 26 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 27 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 27 2 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 M CHG 1 3 1 M END $$$$ DR1320 Pralatrexate -OEChem-05042003562D 58 60 0 1 0 0 0 0 0999 V2000 12.1196 -1.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5875 -0.3540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7273 1.1494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5759 -3.3540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8439 -3.3473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9914 0.1560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 1.1655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 3.2349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.2002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.7002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 3.2002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 1.6727 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7991 1.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5312 1.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6709 2.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 1.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5273 0.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3991 1.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8555 -0.3473 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2593 0.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8516 -1.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3914 -0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2632 1.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1234 -0.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7157 -1.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 2.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5389 3.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7234 0.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7118 -2.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4068 3.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6647 1.0527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3988 0.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1958 0.6996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4611 3.2561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0599 2.5674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9892 -0.1385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4015 2.2860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8579 0.2727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2414 -1.2373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6373 -1.9291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3890 -0.9539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8013 1.4706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9938 0.7760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3259 -1.9606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9300 -1.2688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4708 3.0331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9449 3.9740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1256 -0.0460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -0.1098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5735 -3.9740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 3.8202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.8902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 2 0 0 0 0 2 30 1 0 0 0 0 2 53 1 0 0 0 0 3 30 2 0 0 0 0 4 32 1 0 0 0 0 4 56 1 0 0 0 0 5 32 2 0 0 0 0 20 6 1 6 0 0 0 6 25 1 0 0 0 0 6 48 1 0 0 0 0 7 17 1 0 0 0 0 7 29 2 0 0 0 0 8 27 1 0 0 0 0 8 31 2 0 0 0 0 9 31 1 0 0 0 0 9 35 2 0 0 0 0 10 33 2 0 0 0 0 10 35 1 0 0 0 0 11 33 1 0 0 0 0 11 54 1 0 0 0 0 11 55 1 0 0 0 0 12 35 1 0 0 0 0 12 57 1 0 0 0 0 12 58 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 28 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 27 2 0 0 0 0 18 23 1 0 0 0 0 18 41 1 0 0 0 0 19 24 2 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 20 30 1 0 0 0 0 20 43 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 26 32 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 34 3 0 0 0 0 29 31 1 0 0 0 0 29 33 1 0 0 0 0 34 52 1 0 0 0 0 M END $$$$ DR1321 Pranlukast -OEChem-05042004142D 59 63 0 0 0 0 0 0 0999 V2000 6.2894 -1.7523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8517 3.7920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8517 6.7920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3714 2.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1033 2.7574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4973 4.1988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6883 2.7975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1664 3.4556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6664 2.5896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5806 -3.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4407 -3.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5921 -4.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4292 -2.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 -5.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9857 4.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 -4.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7435 -6.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0917 3.7574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9857 5.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2778 -0.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2547 1.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1857 4.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0917 5.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8833 -6.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8517 5.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1380 -0.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4060 -0.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2431 2.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1264 0.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3945 0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1857 5.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7177 4.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0116 -6.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7177 5.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5838 3.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3618 -3.1921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9713 -3.8869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6595 -3.8423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 -3.1475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8109 -5.3522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2014 -4.6574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2104 -1.6822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8199 -2.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8530 -4.1722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2840 -6.5858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6438 2.4536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6499 3.9591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0989 6.4466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4595 -4.9984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8905 -7.4120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6785 -0.5461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8727 -0.5786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6597 1.0737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8540 1.0413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6499 5.6249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4782 -6.6182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2547 5.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7830 3.5204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 20 1 0 0 0 0 2 15 1 0 0 0 0 2 33 1 0 0 0 0 3 26 2 0 0 0 0 4 29 2 0 0 0 0 5 18 1 0 0 0 0 5 29 1 0 0 0 0 5 47 1 0 0 0 0 6 8 1 0 0 0 0 6 36 2 0 0 0 0 7 9 2 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 59 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 24 1 0 0 0 0 16 45 1 0 0 0 0 17 25 2 0 0 0 0 17 46 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 19 26 1 0 0 0 0 20 27 2 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 21 30 2 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 22 48 1 0 0 0 0 23 32 2 0 0 0 0 23 49 1 0 0 0 0 24 34 2 0 0 0 0 24 50 1 0 0 0 0 25 34 1 0 0 0 0 25 51 1 0 0 0 0 26 35 1 0 0 0 0 27 30 1 0 0 0 0 27 52 1 0 0 0 0 28 31 2 0 0 0 0 28 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 34 57 1 0 0 0 0 35 58 1 0 0 0 0 M END $$$$ DR1324 Prasterone sulfate -OEChem-05042003542D 53 56 0 1 0 0 0 0 0999 V2000 3.4022 -1.4701 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.9163 2.3342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2663 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8989 -2.3342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9056 -0.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9273 0.0789 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7934 -0.4211 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6594 0.0789 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6594 1.0789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0173 -0.4279 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9273 1.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 1.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6056 -0.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8094 -1.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0093 -1.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0905 0.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6056 1.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1892 0.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9114 -1.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6594 2.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0250 0.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0739 -2.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1426 -0.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1343 -1.4768 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6635 0.5039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5328 -0.8404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7493 -0.7663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7153 1.6615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3168 0.9713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1919 2.0539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3948 2.0539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3546 -0.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1430 -0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0275 -2.0430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4186 -1.3471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4987 0.6028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7006 0.6182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6501 0.1642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6501 0.9936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9138 -2.6103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2794 2.0789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6594 2.6989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0394 2.0789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6450 0.5673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0298 1.1920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4051 0.5768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6766 -2.4952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4748 -2.4922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9381 0.1935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5310 -0.4932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5991 -1.1637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 2 18 2 0 0 0 0 25 3 1 1 0 0 0 4 53 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 26 1 6 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 27 1 1 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 28 1 6 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 10 21 1 1 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 22 1 1 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 19 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 20 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 20 2 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 M END $$$$ DR1326 Prasugrel hydrochloride -OEChem-05042003512D 48 50 0 1 0 0 0 0 0999 V2000 4.6915 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6793 3.4253 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.2300 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.7300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2629 4.2300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2629 2.4980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 4.7300 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.0010 6.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5010 7.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0010 6.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.2300 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0010 3.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 5.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 4.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 4.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 3.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 3.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6793 5.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2629 4.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 4.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 3.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7629 3.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7629 3.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1615 6.1311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9760 7.9946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0261 7.9946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1087 6.1194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5836 6.9421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 5.5400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3905 3.8377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7890 3.1474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2656 5.7050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4685 5.7050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4685 2.7551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2656 2.7551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8719 5.6241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 3.4200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.6100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.4200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7629 2.7440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3829 3.3640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7629 3.9840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6915 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 48 1 0 0 0 0 2 18 1 0 0 0 0 2 22 1 0 0 0 0 3 19 1 0 0 0 0 4 11 2 0 0 0 0 5 22 1 0 0 0 0 5 26 1 0 0 0 0 6 26 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 23 25 1 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 M END $$$$ DR1327 Pravastatin -OEChem-05042004192D 66 67 0 1 0 0 0 0 0999 V2000 3.7320 1.0371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4573 -0.9973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -2.5072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8865 -4.0372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1546 -4.0172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5371 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4920 2.0025 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 2.0371 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3981 2.5163 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4804 1.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5371 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3981 3.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3406 0.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 4.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 2.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3291 -0.5074 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1893 -1.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1777 -2.0173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -0.4629 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0379 -2.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0263 -3.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3374 2.9564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0259 1.6873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.7271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9356 2.8253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8712 1.1173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2617 0.4224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.6448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.9545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.1571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9499 0.3778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5594 1.0727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.6571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 4.6918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 1.4772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7979 1.7009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5742 2.5487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7958 -0.1912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7986 -1.1321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4080 -0.4372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.6571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6444 -1.7011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4502 -1.6173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6472 -2.6420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2567 -1.9472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -0.3803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.0705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 -1.4998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 -0.4259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2988 -3.1272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.9629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -1.9629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8793 -4.6571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 1 0 0 0 1 23 1 0 0 0 0 15 2 1 6 0 0 0 2 51 1 0 0 0 0 21 3 1 6 0 0 0 3 54 1 0 0 0 0 4 23 2 0 0 0 0 24 5 1 6 0 0 0 5 62 1 0 0 0 0 6 30 1 0 0 0 0 6 66 1 0 0 0 0 7 30 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 6 0 0 0 9 11 1 0 0 0 0 9 12 1 6 0 0 0 9 32 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 11 16 1 0 0 0 0 11 20 1 6 0 0 0 11 34 1 0 0 0 0 12 17 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 16 19 2 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 1 0 0 0 25 53 1 0 0 0 0 26 30 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 29 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 M END $$$$ DR1328 Prazepam -OEChem-05042004142D 40 43 0 0 0 0 0 0 0999 V2000 7.0444 0.8671 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5984 -1.2805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6235 0.7439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0879 -2.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1130 -3.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7931 -3.8912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8209 -2.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 -0.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6235 -1.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 0.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1896 -0.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2742 -1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5984 0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2742 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1803 -0.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8209 1.9414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1803 0.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7765 2.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0879 2.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9990 3.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3104 3.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2660 3.8912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6129 -3.2655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8721 -2.5868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5921 -3.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4188 -4.3854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3448 -4.1741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1573 -2.7763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3922 -2.0146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 0.2295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 -0.5436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2670 -1.8117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2670 1.4976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7160 -0.9899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2310 1.8144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4954 2.4388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5915 3.3938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8559 4.0182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4039 4.4957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 10 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 12 1 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 16 2 0 0 0 0 13 33 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 34 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 20 22 2 0 0 0 0 20 37 1 0 0 0 0 21 23 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 M END $$$$ DR1329 Praziquantel -OEChem-05042004142D 47 50 0 1 0 0 0 0 0999 V2000 4.6077 1.7568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3856 -2.3019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2679 -0.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4679 0.2535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2679 0.2327 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7359 0.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3740 0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 0.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6038 0.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0038 0.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -1.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1340 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1340 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4679 -0.7881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3740 -1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1179 1.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9100 0.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0159 2.3019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9180 1.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2727 0.8526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2716 -0.0519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7786 1.2371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9804 1.2464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2722 1.2369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4751 1.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9418 -1.3233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3430 -0.6345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7940 0.8503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3929 0.1615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4637 -1.7099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2608 -1.7130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7354 -1.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5325 -1.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8571 -0.6821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2589 -1.3718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3898 -0.6231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7857 -1.3150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2120 -1.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6106 -0.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5774 2.0779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4433 0.4233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0136 2.9219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4561 2.0890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 18 2 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 3 18 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 11 16 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 19 1 0 0 0 0 13 20 2 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 21 23 1 0 0 0 0 21 45 1 0 0 0 0 22 23 2 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 M END $$$$ DR1330 Prazosin -OEChem-05042004142D 49 52 0 0 0 0 0 0 0999 V2000 10.7282 2.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5078 1.8117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 0.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.6192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 1.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -2.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 0.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 -1.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6988 0.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6769 0.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1769 1.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 1.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9181 1.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5195 1.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5976 -0.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3947 -0.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3947 2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5976 2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0742 -0.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4728 0.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 1.0596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 -2.2496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2380 -0.0044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 -2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8611 -2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9291 -0.3638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7935 1.1334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4918 1.4268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8742 2.0491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2518 1.4315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -0.5844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -0.8146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 -1.6606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 17 1 0 0 0 0 2 26 1 0 0 0 0 3 23 1 0 0 0 0 3 27 1 0 0 0 0 4 24 1 0 0 0 0 4 28 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 14 2 0 0 0 0 7 16 1 0 0 0 0 8 14 1 0 0 0 0 8 19 2 0 0 0 0 9 19 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 20 2 0 0 0 0 17 22 2 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 20 23 1 0 0 0 0 20 37 1 0 0 0 0 21 24 1 0 0 0 0 21 38 1 0 0 0 0 22 25 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 25 26 2 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 M END $$$$ DR1331 Prednicarbate -OEChem-05042004262D 71 74 0 1 0 0 0 0 0999 V2000 8.0319 1.1716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 0.4153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7423 1.2357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9151 -0.3844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4996 2.8198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1931 2.4568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0932 -2.1073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -0.0847 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -1.0847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -1.5847 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -1.0847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 0.2200 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5271 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -1.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 -0.0847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7510 -1.5915 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9229 -0.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -2.6262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -3.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -2.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3340 0.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 -0.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -1.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -3.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9204 -0.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -1.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -2.6404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2415 2.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5015 -1.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5480 2.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4962 -1.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8060 3.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0826 -1.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.9299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -2.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 -0.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 0.8902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 0.8902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.9563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -1.6987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.5353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.9994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.1700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -3.2066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -2.5107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 0.9153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.5353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 0.9153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -3.6299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -3.6268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 -0.5964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 0.0284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 -0.5868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 -0.4076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 1.0353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.8029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3627 -0.7580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0903 -1.0835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -1.2392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0587 2.1316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8381 1.9645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0539 -0.8208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3263 -0.4953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2216 3.6429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3459 3.5985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3903 2.7228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5803 -2.2652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4461 -2.4039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5848 -1.5381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13 1 1 6 0 0 0 1 30 1 0 0 0 0 16 2 1 1 0 0 0 2 57 1 0 0 0 0 3 23 2 0 0 0 0 4 27 1 0 0 0 0 4 31 1 0 0 0 0 5 30 1 0 0 0 0 5 32 1 0 0 0 0 6 29 2 0 0 0 0 7 30 2 0 0 0 0 8 31 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 20 1 1 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 36 1 6 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 37 1 1 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 38 1 6 0 0 0 13 18 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 18 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 17 22 1 0 0 0 0 17 24 1 1 0 0 0 17 25 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 26 2 0 0 0 0 23 27 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 28 2 0 0 0 0 25 56 1 0 0 0 0 26 29 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 35 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 M END $$$$ DR1332 Prednisolone -OEChem-05042004212D 54 57 0 1 0 0 0 0 0999 V2000 8.0319 1.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 1.1062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0465 2.4920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8722 1.6754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.6062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -0.3938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -0.8938 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -0.3938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 0.9109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5271 1.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -0.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.6062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7510 -0.9007 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9229 0.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -1.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -1.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 0.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -1.3131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 0.0312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.5811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.5811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.2655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -1.0078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 1.2262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.3086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.5209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -2.5157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -1.8198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.6062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.2262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.6062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -2.9390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -2.9360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 0.0945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 0.7193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 0.1041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 0.2833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4476 2.3225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 1.7262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.1120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7146 0.5756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5074 0.6575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -0.5483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4382 1.4222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 6 0 0 0 1 48 1 0 0 0 0 13 2 1 1 0 0 0 2 49 1 0 0 0 0 3 20 2 0 0 0 0 4 24 1 0 0 0 0 4 54 1 0 0 0 0 5 26 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 1 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 6 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 28 1 1 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 29 1 6 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 19 1 0 0 0 0 14 21 1 1 0 0 0 14 22 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 25 2 0 0 0 0 22 47 1 0 0 0 0 23 26 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 M END $$$$ DR1334 Prednisone -OEChem-05042004212D 52 55 0 1 0 0 0 0 0999 V2000 8.0319 1.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 1.1062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0465 2.4920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8722 1.6754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.6062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -0.3938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -0.8938 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -0.3938 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 0.9109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 -0.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 1.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 0.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -0.9007 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5431 -1.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -1.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 0.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -1.3131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 0.0312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.2655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -1.0078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.5811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.5811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.3086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.5209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -2.5157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -1.8198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.6062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.2262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.6062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -2.9390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -2.9360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 0.0945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 0.7193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 0.1041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 0.2833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4476 2.3225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.1120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7146 0.5756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5074 0.6575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -0.5483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4382 1.4222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 6 0 0 0 1 47 1 0 0 0 0 2 16 2 0 0 0 0 3 20 2 0 0 0 0 4 24 1 0 0 0 0 4 52 1 0 0 0 0 5 26 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 1 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 6 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 28 1 1 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 29 1 6 0 0 0 10 13 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 19 1 0 0 0 0 14 21 1 1 0 0 0 14 22 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 25 2 0 0 0 0 22 46 1 0 0 0 0 23 26 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 M END $$$$ DR1336 Pregnenolone -OEChem-05042004302D 55 58 0 1 0 0 0 0 0999 V2000 2.5357 -2.5030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5179 2.5489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 0.5493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9288 -0.4507 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 -0.9507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 -0.4507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2868 -0.9575 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 1.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 0.8540 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1968 0.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 -0.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 0.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 -1.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -0.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 0.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -2.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -0.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1857 1.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -2.0064 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1642 2.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 -1.2959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 -0.0257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 1.5243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 1.5243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4875 0.9502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 1.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 0.4416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -1.3223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -1.0647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.3654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 0.4640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -2.5726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -1.8767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 1.5493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 2.1693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 1.5493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 0.0732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 0.0886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1832 -3.1399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 0.0377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 0.6624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 0.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -3.0248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -3.0218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -0.3361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -1.0228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 -2.6264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2921 1.4041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7709 2.1386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0364 2.6174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22 1 1 1 0 0 0 1 55 1 0 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 15 1 1 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 24 1 6 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 25 1 1 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 6 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 1 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 21 1 1 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 22 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 M END $$$$ DR1337 Prenylamine -OEChem-05042004312D 52 54 0 1 0 0 0 0 0999 V2000 3.7320 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 31 1 0 0 0 0 6 11 2 0 0 0 0 6 13 1 0 0 0 0 7 12 2 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 38 1 0 0 0 0 12 18 1 0 0 0 0 12 39 1 0 0 0 0 13 19 2 0 0 0 0 13 40 1 0 0 0 0 14 20 2 0 0 0 0 14 41 1 0 0 0 0 15 23 1 0 0 0 0 15 42 1 0 0 0 0 16 24 2 0 0 0 0 16 43 1 0 0 0 0 17 21 2 0 0 0 0 17 44 1 0 0 0 0 18 22 2 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 25 2 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 M END $$$$ DR1338 Pretomanid -OEChem-05042004132D 37 39 0 1 0 0 0 0 0999 V2000 2.3660 1.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 0.2010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6901 -1.7990 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 13.6901 -0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6065 -1.7378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1901 -0.9330 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.9282 -0.4330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7942 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6065 -0.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1901 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -1.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 -2.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7991 0.4610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 12 4 1 1 0 0 0 4 17 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 11 1 0 0 0 0 8 11 2 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 15 2 0 0 0 0 10 18 1 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 16 18 2 0 0 0 0 16 31 1 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 34 1 0 0 0 0 21 23 2 0 0 0 0 21 35 1 0 0 0 0 22 24 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 M CHG 2 7 -1 11 1 M END $$$$ DR1339 Primaquine -OEChem-05042004142D 40 41 0 1 0 0 0 0 0999 V2000 3.4030 3.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8950 1.0253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8950 3.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 2.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 1.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 4.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 -2.0226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -1.3323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 -1.3574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 -2.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 0.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 -0.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 -3.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 -2.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8878 3.7146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3368 2.8929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3368 1.2271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0230 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 4.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 19 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 2 25 1 0 0 0 0 3 10 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 11 1 0 0 0 0 4 18 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 10 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 12 31 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 M END $$$$ DR1340 Primidone -OEChem-05042004142D 30 31 0 0 0 0 0 0 0999 V2000 2.0000 -0.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2320 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7320 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2320 2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8147 0.7790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1244 1.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.7740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.7740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 1.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6120 0.5670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 -0.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5420 0.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 1.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3520 1.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9220 2.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5420 2.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 9 2 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 21 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 13 15 2 0 0 0 0 13 27 1 0 0 0 0 14 16 2 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 M END $$$$ DR1341 Probenecid -OEChem-05042004142D 38 38 0 0 0 0 0 0 0999 V2000 3.7320 1.0600 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 1.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 1.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 4.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 3.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 4.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.5231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 4.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 4.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.5231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 4 19 1 0 0 0 0 4 38 1 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 12 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 13 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 17 2 0 0 0 0 15 35 1 0 0 0 0 16 18 2 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 M END $$$$ DR1343 Procainamide hydrochloride -OEChem-05042004252D 40 39 0 0 0 0 0 0 0999 V2000 6.6210 4.4650 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 4.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 7.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 4.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 7.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 7.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 8.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 8.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 5.7274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 6.4177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2131 7.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6116 7.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6584 7.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0569 7.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0569 6.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6584 5.7023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6210 8.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 9.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3810 8.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8890 8.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 9.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6490 8.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9399 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6210 4.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 2 12 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 33 1 0 0 0 0 5 18 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 6 9 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 10 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 11 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 17 2 0 0 0 0 15 35 1 0 0 0 0 16 18 2 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 M END $$$$ DR1344 Procarbazine -OEChem-05042004142D 35 35 0 0 0 0 0 0 0999 V2000 2.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 31 1 0 0 0 0 4 16 1 0 0 0 0 4 32 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 9 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 13 15 2 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 M END $$$$ DR1345 Prochlorperazine -OEChem-05042004142D 49 52 0 0 0 0 0 0 0999 V2000 9.8602 -1.2085 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2327 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 -1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5702 -1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5702 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -1.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6641 -1.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6641 -2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 3.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 3.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 3.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.3153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.3403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 -0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5773 -0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 -3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5773 -3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1284 -1.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 -3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1284 -3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 9 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 2 0 0 0 0 18 43 1 0 0 0 0 19 23 1 0 0 0 0 19 44 1 0 0 0 0 20 24 2 0 0 0 0 20 45 1 0 0 0 0 21 25 1 0 0 0 0 21 46 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 M END $$$$ DR1346 Progesterone -OEChem-05042004212D 53 56 0 1 0 0 0 0 0999 V2000 7.9821 2.5489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -0.4507 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3931 0.5493 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5271 -0.9507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -0.4507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7510 -0.9575 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 0.8540 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 1.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -0.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 0.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -1.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 0.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6500 1.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -2.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6285 2.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.2959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 -0.0257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9018 1.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.5243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.5243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 1.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 0.4416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.3223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -1.0647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -2.5726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -1.8767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.3654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.4640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.5493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.1693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.5493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -2.9959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -2.9928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 0.0732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 0.0886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 0.0377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 0.6624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 0.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -0.3361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -1.0228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.1689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7563 1.4041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2351 2.1386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5006 2.6174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 24 1 6 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 1 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 25 1 1 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 6 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 1 0 0 0 8 13 1 0 0 0 0 8 19 1 1 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 21 2 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 M END $$$$ DR1347 Proguanil -OEChem-05042004232D 33 33 0 0 0 0 0 0 0999 V2000 2.8660 -3.6550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.3081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.3819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 7 1 0 0 0 0 2 11 2 0 0 0 0 3 10 1 0 0 0 0 3 14 1 0 0 0 0 3 25 1 0 0 0 0 4 11 1 0 0 0 0 4 14 2 0 0 0 0 5 11 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 14 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 12 15 1 0 0 0 0 12 26 1 0 0 0 0 13 16 2 0 0 0 0 13 27 1 0 0 0 0 15 17 2 0 0 0 0 15 28 1 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 M END $$$$ DR1350 Proline -OEChem-05042004232D 17 17 0 1 0 0 0 0 0999 V2000 5.3122 0.5282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7770 -1.1191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -0.4197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 0.1681 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3090 1.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 1.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7150 -0.4443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 1.2480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 1.7357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 1.7357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 1.2480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 0.4202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.3689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -1.0397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9019 0.3366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 17 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 M END $$$$ DR1351 Promazine -OEChem-05042004142D 40 42 0 0 0 0 0 0 0999 V2000 4.6660 -2.9827 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -2.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4540 0.5999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0555 -0.0903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7441 -0.0653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1426 0.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3200 2.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9215 1.4097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -0.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -0.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0181 3.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7781 3.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9541 0.9804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 1.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5741 2.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -1.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -2.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 6 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 17 1 0 0 0 0 11 27 1 0 0 0 0 12 18 1 0 0 0 0 12 28 1 0 0 0 0 13 19 1 0 0 0 0 13 29 1 0 0 0 0 14 20 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 19 2 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 M END $$$$ DR1352 Promegestone -OEChem-05042004072D 54 57 0 1 0 0 0 0 0999 V2000 9.0465 2.4920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.6062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -0.3938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 0.9109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5271 -0.8938 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 -0.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 0.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 1.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 -0.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -1.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0319 1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -0.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -1.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8722 1.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -1.3131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.2655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -1.0078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.3086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.5209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.5811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.5811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 1.1888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 0.4985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.6062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.2262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.6062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -2.5157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -1.8198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6219 2.0531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8414 2.4525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4420 1.6719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -2.9390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -2.9360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7146 0.5756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5074 0.6575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 0.1301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 0.1455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.1120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -0.2792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -0.9659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2358 1.1731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3744 2.0389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5087 2.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 24 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 1 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 25 1 6 0 0 0 5 8 1 0 0 0 0 5 14 1 6 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 26 1 1 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 16 2 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 17 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 21 2 0 0 0 0 19 23 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 M END $$$$ DR1353 Promethazine -OEChem-05042004142D 40 42 0 1 0 0 0 0 0999 V2000 4.6660 -2.4827 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.0173 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6660 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 1.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4540 1.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0555 0.4097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0881 -0.0196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 0.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7081 1.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7081 1.9804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 2.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0881 3.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9760 3.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 2.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3560 1.9804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 0.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 0.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -0.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -2.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 9 1 0 0 0 0 6 13 2 0 0 0 0 7 10 1 0 0 0 0 7 14 2 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 14 18 1 0 0 0 0 14 34 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 17 19 2 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 M END $$$$ DR1359 BCP-13498 -OEChem-05042004262D 39 39 0 0 0 0 0 0 0999 V2000 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 11 2 0 0 0 0 3 18 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 13 1 0 0 0 0 5 18 1 0 0 0 0 5 36 1 0 0 0 0 6 9 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 10 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 15 17 2 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 M END $$$$ DR1361 Propafenone hydrochloride -OEChem-05042004072D 54 54 0 1 0 0 0 0 0999 V2000 5.6661 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 5.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 6.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 6.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 5.1200 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0010 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0632 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9292 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0632 9.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7953 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9292 9.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7953 9.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 5.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6025 4.1450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 4.1450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3346 4.1450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1316 4.1450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8705 4.1450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6675 4.1450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4092 6.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8078 6.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9851 8.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5866 7.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8015 5.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0044 5.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7341 4.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 6.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 5.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 4.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7341 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9292 7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 9.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3322 7.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9292 10.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3322 9.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6661 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 54 1 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 3 6 1 0 0 0 0 3 42 1 0 0 0 0 4 15 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 16 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 19 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 2 0 0 0 0 20 47 1 0 0 0 0 21 50 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 M END $$$$ DR1362 HWA-285 -OEChem-05042004142D 44 45 0 0 0 0 0 0 0999 V2000 8.0622 1.5440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.4560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8744 0.3487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.4560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8744 -1.2607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1851 1.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4580 -0.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1636 1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4743 2.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.4309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.4309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 1.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1645 1.9189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5713 1.3866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0780 -0.4560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.4309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.4309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1842 0.8858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7774 1.4181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -2.4560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -2.4560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0636 2.2634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6669 3.0453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8849 2.6486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.2660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.4929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 15 2 0 0 0 0 3 21 2 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 7 11 1 0 0 0 0 7 16 2 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 13 17 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 18 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 17 21 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 20 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 M END $$$$ DR1363 Propiverine -OEChem-05042004112D 58 59 0 0 0 0 0 0 0999 V2000 4.3285 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0369 5.2540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 6.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0369 6.9860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0369 5.2540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0369 5.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5369 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5369 4.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5369 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5369 4.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0369 5.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5369 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 7.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0369 6.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6709 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6709 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0369 6.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6709 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 8.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6709 8.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 9.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 7.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7269 4.7170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6446 6.7306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9543 6.3320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9543 4.1759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6446 3.7774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1195 6.3320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4293 6.7306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4293 3.7774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1195 4.1759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0369 4.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6569 5.2540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0369 5.8740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6196 7.1981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9293 7.5966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 4.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9399 7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9399 4.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4543 6.7740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1446 6.3754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9399 8.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9399 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 8.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 9.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 8.1620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 8.3890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.5420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3285 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 58 1 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 3 11 1 0 0 0 0 3 16 1 0 0 0 0 4 13 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 22 1 0 0 0 0 17 43 1 0 0 0 0 18 23 1 0 0 0 0 18 44 1 0 0 0 0 19 24 2 0 0 0 0 19 45 1 0 0 0 0 20 25 2 0 0 0 0 20 46 1 0 0 0 0 21 28 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 26 2 0 0 0 0 22 49 1 0 0 0 0 23 27 2 0 0 0 0 23 50 1 0 0 0 0 24 26 1 0 0 0 0 24 51 1 0 0 0 0 25 27 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 M END $$$$ DR1365 Propofol -OEChem-05042004142D 31 31 0 0 0 0 0 0 0999 V2000 4.5981 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -0.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.3819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.3819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 31 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 7 13 2 0 0 0 0 7 16 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 M END $$$$ DR1367 Propranolol hydrochloride -OEChem-05042004232D 42 42 0 1 0 0 0 0 0999 V2000 9.2236 4.1347 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 5.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 3.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 3.6200 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2690 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7610 6.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7610 8.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6671 6.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6671 7.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0569 3.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6584 3.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 5.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5244 4.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0230 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 2.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 1.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7538 5.4654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 8.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 7.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7538 8.7746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2028 6.2871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2028 7.9529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2236 4.1347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 42 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 34 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 24 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 13 18 2 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 M END $$$$ DR1368 Prulifloxacin -OEChem-05042004252D 52 56 0 1 0 0 0 0 0999 V2000 12.9422 -0.9508 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0383 1.4445 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6661 -2.0274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5684 2.4203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4908 -0.4189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1665 0.9203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3005 2.4203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0383 -0.6038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3101 -1.6105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5684 -0.5797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0422 -1.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1704 -0.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1781 -2.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3063 -0.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9024 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7024 -0.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0690 -1.4549 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 12.4344 -0.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4460 -2.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8084 -0.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7024 0.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9024 0.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4344 0.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8084 1.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5684 1.4203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8082 -2.4203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5781 -1.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4697 -0.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3005 1.4203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2103 0.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9941 -1.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2564 -2.1856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6523 -1.4938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5670 0.3693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7700 0.3662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7814 -2.5836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5784 -2.5806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0920 -0.0287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6961 -0.7205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4540 -1.5340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0493 -2.5903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8464 -2.5872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8156 -1.2343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8156 2.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2096 -2.2586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6465 -3.0189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4067 -2.5820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6269 -0.4102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6694 0.4656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7936 0.5081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7034 1.2303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 23 1 0 0 0 0 3 28 1 0 0 0 0 3 32 1 0 0 0 0 4 26 2 0 0 0 0 5 29 1 0 0 0 0 5 32 1 0 0 0 0 6 30 1 0 0 0 0 6 52 1 0 0 0 0 7 30 2 0 0 0 0 8 32 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 21 1 0 0 0 0 16 23 2 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 27 1 0 0 0 0 18 41 1 0 0 0 0 19 24 2 0 0 0 0 20 28 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 30 1 0 0 0 0 25 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 29 2 0 0 0 0 29 31 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 M END $$$$ DR1369 Pseudoephedrine -OEChem-05042004272D 27 27 0 1 0 0 0 0 0999 V2000 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 6 0 0 0 1 21 1 0 0 0 0 3 2 1 1 0 0 0 2 9 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 8 11 2 0 0 0 0 8 20 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 12 2 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 M END $$$$ DR1371 Pyrantel -OEChem-05042004272D 28 29 0 0 0 0 0 0 0999 V2000 6.4347 -1.3933 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2437 0.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -0.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4128 -1.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.2089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -0.4814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 1.6838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.9936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 2.0762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 2.0762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.3988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.3988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3726 0.6144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5294 -0.6704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6650 -2.1676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 10 2 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 13 14 2 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 M END $$$$ DR1372 Pyrazinamide -OEChem-05042003512D 14 14 0 0 0 0 0 0 0999 V2000 3.4030 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 5 2 0 0 0 0 2 8 1 0 0 0 0 3 6 2 0 0 0 0 3 9 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 M END $$$$ DR1373 Pyridoxine-P -OEChem-05042003522D 28 28 0 0 0 0 0 0 0999 V2000 7.7331 -0.0600 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2331 -0.9260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2331 0.8060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 0.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 1.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 -1.5231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 -2.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9231 -1.4630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 25 1 0 0 0 0 4 14 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 8 13 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 13 16 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 M END $$$$ DR1374 Quazepam -OEChem-05042004142D 36 38 0 0 0 0 0 0 0999 V2000 7.3517 1.0048 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2857 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5388 -4.0289 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7892 -3.3681 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8780 -2.7786 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8169 1.6936 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9058 -1.1428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9309 0.8816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6876 -0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6876 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9058 1.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1283 -2.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9309 -0.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4970 -0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5816 -1.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5816 1.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1283 2.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8336 -3.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4876 -0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4876 0.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0839 2.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3953 2.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3064 3.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6178 3.7342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5734 4.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6225 -2.4921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5088 -2.0946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0122 0.3672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0122 -0.4059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5744 -1.6740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5744 1.6353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0234 -0.8522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8028 2.5765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8989 3.5315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1633 4.1559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7113 4.6334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 13 2 0 0 0 0 3 18 1 0 0 0 0 4 18 1 0 0 0 0 5 18 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 19 2 0 0 0 0 15 30 1 0 0 0 0 16 20 2 0 0 0 0 16 31 1 0 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 33 1 0 0 0 0 23 25 1 0 0 0 0 23 34 1 0 0 0 0 24 25 2 0 0 0 0 24 35 1 0 0 0 0 25 36 1 0 0 0 0 M END $$$$ DR1376 Quetiapine fumarate -OEChem-05042004162D 116121 0 0 0 0 0 0 0999 V2000 3.4747 3.1516 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.4491 0.8891 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 10.6733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3430 8.4109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0615 13.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0358 10.9643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2840 15.0478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6142 14.5478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1501 13.5478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7481 16.0478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6731 8.0451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6475 5.7827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5409 6.2432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5152 3.9807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9748 5.3422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9491 3.0798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1098 7.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6703 7.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6447 5.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0841 4.9564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5437 6.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 7.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0786 4.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5180 4.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2392 8.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2136 6.6837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9747 5.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9491 3.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8026 9.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7769 7.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3513 4.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3256 2.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5738 3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5481 1.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3608 4.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3351 2.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5982 4.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5726 2.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3757 3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3501 1.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9320 11.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9064 9.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8212 2.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7956 0.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5917 4.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5661 1.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8235 3.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7979 0.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5887 4.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5631 2.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1283 2.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1026 0.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4981 12.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4725 10.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3578 4.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3321 1.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1259 3.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1003 0.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0161 15.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8821 14.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1501 14.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7481 15.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6660 7.6518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6064 6.8570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2672 8.1383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6086 8.5873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2415 5.8759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5829 6.3249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6403 5.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5807 4.5945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9468 6.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6054 5.7010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5480 6.6365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6076 7.4313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5224 4.3741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5820 5.1689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9212 3.8876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5798 3.4386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7954 9.3790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7358 8.5842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7698 7.1166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7102 6.3217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2464 9.3394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3060 10.1342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2208 7.0770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2803 7.8718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2298 5.4887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2041 3.2263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3759 11.0666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4354 11.8614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3502 8.8042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4098 9.5990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9662 2.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9405 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.3652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9744 2.1028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3707 2.7412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3450 0.4787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7197 5.4887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6941 3.2263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9833 2.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9577 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0543 12.8334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9947 12.0386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0287 10.5710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9691 9.7762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9495 4.3651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9238 2.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5788 2.7411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5532 0.4787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7925 13.7853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7668 11.5229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0161 15.6678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8821 13.9278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7471 14.7378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1511 14.8578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 1 39 1 0 0 0 0 2 34 1 0 0 0 0 2 40 1 0 0 0 0 3 29 1 0 0 0 0 3 41 1 0 0 0 0 4 30 1 0 0 0 0 4 42 1 0 0 0 0 5 53 1 0 0 0 0 5111 1 0 0 0 0 6 54 1 0 0 0 0 6112 1 0 0 0 0 7 61 1 0 0 0 0 7115 1 0 0 0 0 8 62 1 0 0 0 0 8116 1 0 0 0 0 9 61 2 0 0 0 0 10 62 2 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 25 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 12 26 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 27 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 14 28 1 0 0 0 0 15 27 2 0 0 0 0 15 37 1 0 0 0 0 16 28 2 0 0 0 0 16 38 1 0 0 0 0 17 21 1 0 0 0 0 17 63 1 0 0 0 0 17 64 1 0 0 0 0 18 22 1 0 0 0 0 18 65 1 0 0 0 0 18 66 1 0 0 0 0 19 23 1 0 0 0 0 19 67 1 0 0 0 0 19 68 1 0 0 0 0 20 24 1 0 0 0 0 20 69 1 0 0 0 0 20 70 1 0 0 0 0 21 71 1 0 0 0 0 21 72 1 0 0 0 0 22 73 1 0 0 0 0 22 74 1 0 0 0 0 23 75 1 0 0 0 0 23 76 1 0 0 0 0 24 77 1 0 0 0 0 24 78 1 0 0 0 0 25 29 1 0 0 0 0 25 79 1 0 0 0 0 25 80 1 0 0 0 0 26 30 1 0 0 0 0 26 81 1 0 0 0 0 26 82 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 29 83 1 0 0 0 0 29 84 1 0 0 0 0 30 85 1 0 0 0 0 30 86 1 0 0 0 0 31 33 1 0 0 0 0 31 35 2 0 0 0 0 32 34 1 0 0 0 0 32 36 2 0 0 0 0 33 43 2 0 0 0 0 34 44 2 0 0 0 0 35 45 1 0 0 0 0 35 87 1 0 0 0 0 36 46 1 0 0 0 0 36 88 1 0 0 0 0 37 39 1 0 0 0 0 37 49 2 0 0 0 0 38 40 1 0 0 0 0 38 50 2 0 0 0 0 39 51 2 0 0 0 0 40 52 2 0 0 0 0 41 53 1 0 0 0 0 41 89 1 0 0 0 0 41 90 1 0 0 0 0 42 54 1 0 0 0 0 42 91 1 0 0 0 0 42 92 1 0 0 0 0 43 47 1 0 0 0 0 43 93 1 0 0 0 0 44 48 1 0 0 0 0 44 94 1 0 0 0 0 45 47 2 0 0 0 0 45 95 1 0 0 0 0 46 48 2 0 0 0 0 46 96 1 0 0 0 0 47 97 1 0 0 0 0 48 98 1 0 0 0 0 49 55 1 0 0 0 0 49 99 1 0 0 0 0 50 56 1 0 0 0 0 50100 1 0 0 0 0 51 57 1 0 0 0 0 51101 1 0 0 0 0 52 58 1 0 0 0 0 52102 1 0 0 0 0 53103 1 0 0 0 0 53104 1 0 0 0 0 54105 1 0 0 0 0 54106 1 0 0 0 0 55 57 2 0 0 0 0 55107 1 0 0 0 0 56 58 2 0 0 0 0 56108 1 0 0 0 0 57109 1 0 0 0 0 58110 1 0 0 0 0 59 60 2 0 0 0 0 59 61 1 0 0 0 0 59113 1 0 0 0 0 60 62 1 0 0 0 0 60114 1 0 0 0 0 M END $$$$ DR1377 CBL-0102 -OEChem-05042004012D 58 60 0 1 0 0 0 0 0999 V2000 2.8000 -4.0068 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -1.9585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4827 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 -1.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5702 -1.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 -4.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5702 -4.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -2.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -3.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6641 -2.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6641 -3.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 -2.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.4097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.9097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.5999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.4457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -1.5196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 3.4097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 4.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.5424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.5424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 4.5543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 3.4804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.9804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 -1.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5773 -1.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 -4.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5773 -4.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 -3.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1284 -2.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4203 -2.9933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2663 -2.7631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0361 -1.9170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 24 1 0 0 0 0 2 28 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 36 1 0 0 0 0 5 16 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 18 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 19 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 24 2 0 0 0 0 20 50 1 0 0 0 0 21 26 2 0 0 0 0 21 51 1 0 0 0 0 22 25 2 0 0 0 0 22 52 1 0 0 0 0 23 27 2 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 M END $$$$ DR1379 Quinidine -OEChem-05042004102D 48 51 0 1 0 0 0 0 0999 V2000 5.5320 0.2350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.2408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9557 1.4507 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.3981 -3.2650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8217 1.9507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2641 0.2350 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2300 -0.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2110 1.3986 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1923 3.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7884 0.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3263 2.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.2650 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1507 1.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9167 1.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 -1.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 -2.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 -1.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 -3.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5578 2.3757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0484 0.5628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0637 -0.6211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8256 -0.1960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2200 2.0186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7463 3.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8980 3.8454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5094 -0.0614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3462 0.2218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0320 3.3454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7723 2.5213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.3550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 2.3512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 0.8550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8091 0.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4993 1.3099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 -1.4550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 -0.6104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 -3.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 -3.9196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1963 -3.0979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 -1.1994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -2.0454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -2.2756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 6 0 0 0 1 38 1 0 0 0 0 2 22 1 0 0 0 0 2 24 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 18 2 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 25 1 1 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 26 1 1 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 1 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 13 15 2 0 0 0 0 13 37 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 41 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 23 2 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 M END $$$$ DR1385 Quinine sulfate -OEChem-05042003542D 55 57 0 1 0 0 0 0 0999 V2000 5.5187 0.8660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0702 8.1582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4061 6.6823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3848 1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6527 0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0187 1.7320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0187 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4938 9.3738 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.9362 4.6582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3598 9.8738 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8022 8.1582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7682 7.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7491 9.3218 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7304 11.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3265 8.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8644 10.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9362 7.6582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6888 9.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9362 6.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4548 9.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0702 6.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8022 6.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0702 5.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1762 6.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8022 5.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1762 4.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2702 6.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2702 5.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5381 6.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0960 10.2989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5865 8.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6018 7.3021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3638 7.7272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7581 9.9418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2844 11.5012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4361 11.7685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0476 7.8618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8844 8.1450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5701 11.2685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3104 10.4445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9362 8.2782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7965 10.2744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0702 8.7782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3472 8.4105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0375 9.2331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3392 6.4682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1834 7.3128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3392 4.8482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1834 4.0036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7344 4.8253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2302 6.7238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.8777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8461 5.6475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9217 1.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1158 0.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 17 2 1 1 0 0 0 2 43 1 0 0 0 0 3 27 1 0 0 0 0 3 29 1 0 0 0 0 4 54 1 0 0 0 0 5 55 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 23 2 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 1 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 11 31 1 6 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 1 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 18 20 2 0 0 0 0 18 42 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 22 46 1 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 28 2 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M END $$$$ DR1387 Rabeprazole sodium -OEChem-05042003562D 46 47 0 1 0 0 0 0 0999 V2000 6.2619 1.2874 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.9889 3.0427 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 9.7619 -1.3106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 2.1535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7619 -3.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 2.0922 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 4.6783 0.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 1.2874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 0.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -0.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 1.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -1.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2619 -2.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -1.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 0.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2619 -2.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 1.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7619 -3.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 0.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 -0.1892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3445 -1.0986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6542 -0.7001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6793 -2.3887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3695 -2.7872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2249 -1.0006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4519 -1.8476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2988 -1.6206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3819 0.4214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8445 -1.9646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1542 -1.5661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.9074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5719 1.8244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7619 -3.6627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3819 -3.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7619 -2.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 5 20 1 0 0 0 0 5 26 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 13 2 0 0 0 0 7 16 1 0 0 0 0 8 10 2 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 14 16 1 0 0 0 0 14 21 2 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 23 2 0 0 0 0 17 20 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 22 2 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 24 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M CHG 2 2 1 6 -1 M END $$$$ DR1388 Raloxifene -OEChem-05042004152D 61 65 0 0 0 0 0 0 0999 V2000 5.5443 -4.6342 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1836 0.9030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 -1.8680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.8294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 -3.8294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1371 3.5484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1156 3.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4692 4.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4262 4.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7799 5.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7584 5.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8264 2.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4942 1.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8514 0.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -3.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -3.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1871 -1.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 -2.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5408 -0.7918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8299 0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2086 -1.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4978 -0.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -3.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -2.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -4.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -2.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -4.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 -3.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1361 3.1349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7294 3.6672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9223 4.5847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0867 3.8048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9732 4.4131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8088 5.1930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7593 5.8629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1661 5.3306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2848 5.7771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5271 6.0247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2795 2.8899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4438 2.1100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0412 1.5615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8768 2.3415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9341 -0.9196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0225 0.9543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0160 -2.1254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1044 -0.2515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.4494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3179 -2.4265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3179 -5.2324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9379 -2.4265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9379 -5.2324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.4494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4379 -4.3664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 20 2 0 0 0 0 4 29 1 0 0 0 0 4 60 1 0 0 0 0 5 34 1 0 0 0 0 5 61 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 10 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 11 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 13 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 18 2 0 0 0 0 16 26 1 0 0 0 0 17 25 1 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 22 24 2 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 30 2 0 0 0 0 25 31 1 0 0 0 0 26 28 2 0 0 0 0 26 53 1 0 0 0 0 27 29 2 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 30 32 1 0 0 0 0 30 56 1 0 0 0 0 31 33 2 0 0 0 0 31 57 1 0 0 0 0 32 34 2 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 M END $$$$ DR1390 Raltegravir potassium -OEChem-05042004012D 53 54 0 0 0 0 0 0 0999 V2000 2.0000 -0.8988 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 8.9282 4.1012 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3988 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.3988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8418 -2.4920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.8988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0327 -3.8933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0109 -4.1012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -3.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5109 -3.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5054 -3.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 -1.8428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1401 -0.9958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2932 -1.2228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2932 -2.9548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 -3.8017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 -3.5748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.5188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -3.3988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -3.3988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.7912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.6838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.9936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.9112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.4812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.2912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5702 -3.7473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1220 -3.0659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4406 -2.5141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 32 1 0 0 0 0 3 21 1 0 0 0 0 4 18 2 0 0 0 0 5 22 2 0 0 0 0 6 24 1 0 0 0 0 6 29 1 0 0 0 0 7 23 2 0 0 0 0 8 14 1 0 0 0 0 8 22 1 0 0 0 0 8 40 1 0 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 9 20 1 0 0 0 0 10 15 2 0 0 0 0 10 19 1 0 0 0 0 11 23 1 0 0 0 0 11 25 1 0 0 0 0 11 44 1 0 0 0 0 12 13 1 0 0 0 0 12 24 2 0 0 0 0 13 29 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 21 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 22 24 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 30 1 0 0 0 0 27 47 1 0 0 0 0 28 31 2 0 0 0 0 28 48 1 0 0 0 0 29 33 1 0 0 0 0 30 32 2 0 0 0 0 30 49 1 0 0 0 0 31 32 1 0 0 0 0 31 50 1 0 0 0 0 33 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 M CHG 2 1 1 3 -1 M END $$$$ DR1391 Ramelteon -OEChem-05042004002D 40 42 0 1 0 0 0 0 0999 V2000 2.5836 3.8329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8692 -2.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5800 -1.3828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6051 1.0563 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3958 2.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5938 0.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9989 1.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 2.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9372 0.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 2.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 2.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 3.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 3.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2479 -0.6385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3958 4.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8907 -2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2229 -3.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5335 -4.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0058 1.2155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4650 0.3468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1834 0.7615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5354 1.5503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3643 2.3619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5547 0.7999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3903 0.0200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0462 1.9142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8346 1.6565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7988 3.8381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6304 -1.1264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7948 -0.3465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 3.4429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 2.6134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3958 4.6481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9734 -1.2549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8403 -2.5897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6759 -3.3696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9442 -4.2208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7261 -4.6175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1228 -3.8355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 17 2 0 0 0 0 3 14 1 0 0 0 0 3 17 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 1 0 0 0 4 20 1 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 15 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 16 1 0 0 0 0 13 16 2 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 M END $$$$ DR1392 Ramosetron -OEChem-05042003522D 38 41 0 1 0 0 0 0 0999 V2000 4.3211 1.1051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7574 2.5825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.1992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8322 1.3845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.5670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6353 -0.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 1.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6138 0.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 1.7237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9244 0.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7292 2.3733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -3.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7748 -0.0223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1089 -0.5050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8665 -0.7526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2575 2.1372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6643 1.6049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6344 -0.5908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2276 -0.0584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5072 3.1497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.3945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1906 2.7873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 -3.3424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 -3.7391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5783 -2.9571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.2045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 9 1 0 0 0 0 2 16 1 0 0 0 0 2 29 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 19 1 0 0 0 0 4 10 1 0 0 0 0 4 16 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 1 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 20 1 0 0 0 0 17 32 1 0 0 0 0 18 21 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 M END $$$$ DR1393 Ranitidine -OEChem-05042004042D 43 43 0 0 0 0 0 0 0999 V2000 8.0337 -0.7098 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.5369 -1.6577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0615 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.1590 1.3487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0401 -0.7098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 -0.6587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 0.9886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.3705 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 12.2970 -1.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3459 -1.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7279 -1.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7768 -1.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0369 -0.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0369 -0.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 -1.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3395 -0.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9912 -1.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8322 0.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 0.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1100 1.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0059 -1.9264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7855 -1.7606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2882 -1.7606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0679 -1.9264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4013 0.3827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5940 -1.4005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3737 -1.5662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6724 0.3827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8280 0.0320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0484 0.1977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7996 -1.6085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5808 -1.2104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1827 -0.4292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4386 0.3972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7033 0.8748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2257 0.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2595 -1.2652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4428 1.1802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5653 -0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5249 2.1184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6493 2.0726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6952 1.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 8 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 16 1 0 0 0 0 6 19 1 0 0 0 0 6 38 1 0 0 0 0 7 19 1 0 0 0 0 7 21 1 0 0 0 0 7 39 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 M CHG 2 3 -1 8 1 M END $$$$ DR1394 Ranolazine -OEChem-05042004202D 64 66 0 1 0 0 0 0 0999 V2000 7.1962 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 47 1 0 0 0 0 2 15 1 0 0 0 0 2 18 1 0 0 0 0 3 16 2 0 0 0 0 4 23 1 0 0 0 0 4 31 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 48 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 16 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 23 1 0 0 0 0 18 26 2 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 20 22 2 0 0 0 0 20 25 1 0 0 0 0 21 27 2 0 0 0 0 21 49 1 0 0 0 0 22 27 1 0 0 0 0 22 50 1 0 0 0 0 23 28 2 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 29 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 28 30 1 0 0 0 0 28 59 1 0 0 0 0 29 30 2 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 M END $$$$ DR1397 Rasagiline mesylate -OEChem-05042004052D 35 35 0 1 0 0 0 0 0999 V2000 2.6592 1.0369 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5252 1.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1592 1.9030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1592 0.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5259 7.2756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2152 6.3251 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7988 5.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2152 4.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 6.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5044 7.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 5.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8150 8.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1257 9.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7931 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7778 6.7644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2597 5.1056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2597 5.9351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9642 4.1487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7526 4.4064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1118 7.7370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 7.1403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.9003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.3303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5249 6.8621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1182 7.3944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.7103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3183 9.9722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4831 1.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2562 0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1031 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0621 1.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 18 1 0 0 0 0 2 35 1 0 0 0 0 6 5 1 6 0 0 0 5 14 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 12 15 1 0 0 0 0 12 26 1 0 0 0 0 13 15 2 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 17 3 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 M END $$$$ DR1399 OPC-12759 -OEChem-05042004152D 41 43 0 1 0 0 0 0 0999 V2000 6.3981 4.8100 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -4.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -2.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -4.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.6900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6660 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -3.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -2.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -3.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -4.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4540 -0.6074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0555 -1.2977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.5354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -4.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.3571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -4.0229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 16 1 0 0 0 0 2 39 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 18 2 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 6 31 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 16 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 17 2 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 14 19 1 0 0 0 0 14 32 1 0 0 0 0 17 20 1 0 0 0 0 17 34 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 37 1 0 0 0 0 23 25 2 0 0 0 0 23 38 1 0 0 0 0 24 26 2 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 M END $$$$ DR1400 Reboxetine -OEChem-05042003552D 46 48 0 1 0 0 0 0 0999 V2000 6.3301 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2002 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -3.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -3.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 6 2 1 6 0 0 0 2 13 1 0 0 0 0 3 16 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 1 0 0 0 6 10 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 12 15 2 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 18 2 0 0 0 0 14 17 2 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 19 2 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 M END $$$$ DR1401 Regorafenib -OEChem-05042003522D 48 50 0 0 0 0 0 0 0999 V2000 2.0000 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 5.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 4.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 4.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 5 26 1 0 0 0 0 6 17 1 0 0 0 0 6 27 1 0 0 0 0 7 25 2 0 0 0 0 8 32 2 0 0 0 0 9 13 1 0 0 0 0 9 25 1 0 0 0 0 9 36 1 0 0 0 0 10 15 1 0 0 0 0 10 25 1 0 0 0 0 10 38 1 0 0 0 0 11 29 2 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 45 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 19 2 0 0 0 0 14 26 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 34 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 24 2 0 0 0 0 18 35 1 0 0 0 0 19 24 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 37 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 42 1 0 0 0 0 29 32 1 0 0 0 0 30 31 2 0 0 0 0 30 43 1 0 0 0 0 31 44 1 0 0 0 0 33 46 1 0 0 0 0 33 47 1 0 0 0 0 33 48 1 0 0 0 0 M END $$$$ DR1403 Remoxipride -OEChem-05042004182D 45 46 0 1 0 0 0 0 0999 V2000 2.8660 -3.8209 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.8209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4347 2.1736 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 -0.3209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2437 0.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 1.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4128 2.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6915 2.8428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8994 3.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8102 1.5168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9337 0.2354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7453 0.4079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3277 1.0548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4144 1.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9792 2.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2212 2.9712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.2617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.5714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1167 3.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3630 2.3170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5059 3.6920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0283 4.4274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2930 3.9498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.6309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.4409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.8578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -2.8578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.6309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -1.7840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 14 2 0 0 0 0 3 16 1 0 0 0 0 3 21 1 0 0 0 0 4 17 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 1 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 M END $$$$ DR1404 Repaglinide -OEChem-05042004252D 69 71 0 1 0 0 0 0 0999 V2000 7.1962 -0.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9282 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 -3.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 -2.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -2.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -3.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 -5.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 -4.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -4.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -5.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -5.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -5.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -3.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -2.9523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.5231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.4031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 28 1 0 0 0 0 2 32 1 0 0 0 0 3 31 1 0 0 0 0 3 69 1 0 0 0 0 4 31 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 12 6 1 6 0 0 0 6 23 1 0 0 0 0 6 49 1 0 0 0 0 7 9 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 47 1 0 0 0 0 17 21 1 0 0 0 0 17 48 1 0 0 0 0 18 22 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 22 2 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 61 1 0 0 0 0 27 29 2 0 0 0 0 27 62 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 63 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 M END $$$$ DR1405 Repinotan -OEChem-05042003592D 52 55 0 1 0 0 0 0 0999 V2000 12.5020 0.4198 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2440 1.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0937 1.3326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9530 -1.6419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 0.0146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.5146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5146 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5321 1.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 0.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1691 -0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6691 -1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6973 -0.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 2.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1691 -0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1691 -2.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6691 -1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1691 -2.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.1054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1426 1.4070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7441 2.0972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9996 -0.4603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7966 -0.4603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4637 -0.4603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2607 -0.4603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1267 0.9896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3297 0.9896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0646 2.4896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2675 2.4896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3947 0.9896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5976 0.9896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7316 -0.4603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5287 -0.4603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.1346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 2.6693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4791 0.2197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -0.6400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8591 -2.5862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 1.8475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2891 -1.1833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.1818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4791 -2.5862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 17 1 0 0 0 0 2 8 1 0 0 0 0 2 18 1 0 0 0 0 5 20 2 0 0 0 0 6 12 1 0 0 0 0 6 20 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 6 0 0 0 8 29 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 16 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 21 2 0 0 0 0 17 19 1 0 0 0 0 17 22 2 0 0 0 0 18 23 2 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 21 25 1 0 0 0 0 21 45 1 0 0 0 0 22 26 1 0 0 0 0 22 46 1 0 0 0 0 23 27 1 0 0 0 0 23 47 1 0 0 0 0 24 28 1 0 0 0 0 24 48 1 0 0 0 0 25 27 2 0 0 0 0 25 49 1 0 0 0 0 26 28 2 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 M END $$$$ DR1406 SRT-501 -OEChem-05042004122D 29 30 0 0 0 0 0 0 0999 V2000 2.0000 -3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 27 1 0 0 0 0 2 11 1 0 0 0 0 2 28 1 0 0 0 0 3 17 1 0 0 0 0 3 29 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 12 2 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 11 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 21 1 0 0 0 0 10 14 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 13 16 2 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 M END $$$$ DR1407 Retigabine -OEChem-05042003542D 40 41 0 0 0 0 0 0 0999 V2000 5.1350 -5.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6210 5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3810 5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 20 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 25 1 0 0 0 0 5 10 1 0 0 0 0 5 20 1 0 0 0 0 5 31 1 0 0 0 0 6 12 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 13 14 2 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 16 18 2 0 0 0 0 16 30 1 0 0 0 0 17 19 2 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 M END $$$$ DR1409 QLT-091001 -OEChem-05042004242D 56 56 0 0 0 0 0 0 0999 V2000 8.1962 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 -4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 -5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -5.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -5.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 -5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 -4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 -2.8240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -2.5970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -3.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 -4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5560 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1181 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7196 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3722 4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5991 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7522 6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 23 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 2 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 M END $$$$ DR1412 Revefenacin -OEChem-05042003532D 87 91 0 0 0 0 0 0 0999 V2000 16.3933 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9914 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8574 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9914 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8574 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7235 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8574 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7235 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7235 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9914 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7235 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9914 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8574 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7394 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1379 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0598 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2628 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -3.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -3.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2628 -2.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0598 -2.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5832 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1847 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5307 -2.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3278 -2.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 -3.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 -3.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4617 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6647 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5772 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8172 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.2604 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8574 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.2604 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.2604 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.2604 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8574 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 29 1 0 0 0 0 2 23 2 0 0 0 0 3 27 2 0 0 0 0 4 29 2 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 27 1 0 0 0 0 7 32 1 0 0 0 0 8 23 1 0 0 0 0 8 71 1 0 0 0 0 8 72 1 0 0 0 0 9 29 1 0 0 0 0 9 33 1 0 0 0 0 9 78 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 10 45 1 0 0 0 0 11 16 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 17 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 50 1 0 0 0 0 14 18 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 19 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 20 22 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 21 24 1 0 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 30 1 0 0 0 0 25 69 1 0 0 0 0 26 31 2 0 0 0 0 26 70 1 0 0 0 0 27 28 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 30 73 1 0 0 0 0 31 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 34 36 1 0 0 0 0 34 37 2 0 0 0 0 35 38 1 0 0 0 0 35 79 1 0 0 0 0 36 40 2 0 0 0 0 36 41 1 0 0 0 0 37 39 1 0 0 0 0 37 80 1 0 0 0 0 38 39 2 0 0 0 0 38 81 1 0 0 0 0 39 82 1 0 0 0 0 40 42 1 0 0 0 0 40 83 1 0 0 0 0 41 43 2 0 0 0 0 41 84 1 0 0 0 0 42 44 2 0 0 0 0 42 85 1 0 0 0 0 43 44 1 0 0 0 0 43 86 1 0 0 0 0 44 87 1 0 0 0 0 M END $$$$ DR1413 Ribavirin -OEChem-05042004082D 29 30 0 1 0 0 0 0 0999 V2000 5.0298 -1.5122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4608 -1.2031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1330 -3.2722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3031 -3.1677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3031 2.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 0.0756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0298 0.6634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7208 1.6145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9019 3.3370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7208 -2.4632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4118 -1.5122 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7208 -2.4632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2208 -0.9244 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3086 -3.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 0.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7208 1.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3086 2.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3148 -0.8998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1085 -2.3662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3332 -2.3662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6684 -0.6429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7514 -3.5440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4795 -3.8682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 -3.8386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8222 0.4718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6676 -3.6693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2663 3.8386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2853 3.4018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 11 2 1 1 0 0 0 2 24 1 0 0 0 0 10 3 1 1 0 0 0 3 25 1 0 0 0 0 4 14 1 0 0 0 0 4 27 1 0 0 0 0 5 17 2 0 0 0 0 6 7 1 0 0 0 0 13 6 1 6 0 0 0 6 15 1 0 0 0 0 7 16 2 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 12 14 1 6 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 M END $$$$ DR1415 Ribociclib succinate -OEChem-05042004202D 76 79 0 0 0 0 0 0 0999 V2000 11.4346 7.5721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3623 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6924 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2283 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8264 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3510 7.6334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5388 7.4381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4346 9.3042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6728 8.9381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 9.4381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8067 7.4381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6106 10.4381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0747 7.4381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6617 6.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0753 5.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6133 6.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6645 5.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6150 5.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9346 8.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4048 7.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4048 8.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3510 9.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9346 8.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5388 9.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6728 7.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 10.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 8.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 10.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6106 9.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4346 9.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9346 10.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2087 8.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9407 7.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0747 9.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2087 7.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9407 8.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0943 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2283 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8264 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0492 6.7788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6138 6.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6153 5.4572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2300 6.3118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7411 6.9822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1281 4.7539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9176 4.4989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7450 4.7693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2315 5.4414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5436 9.8322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5388 10.0581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9532 10.3305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 11.0208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0781 8.4632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8751 8.4632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8751 11.4131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0781 11.4131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 9.5458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3985 8.8555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8067 6.8181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4346 8.6842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0546 9.3042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4346 9.9242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4716 10.4802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6246 10.7071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3977 9.8602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0736 10.7481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0747 10.0581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6717 7.6281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4776 9.2481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4928 1.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6958 1.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5618 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3589 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8253 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2293 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 39 1 0 0 0 0 2 75 1 0 0 0 0 3 40 1 0 0 0 0 3 76 1 0 0 0 0 4 39 2 0 0 0 0 5 40 2 0 0 0 0 6 14 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 20 2 0 0 0 0 7 25 1 0 0 0 0 8 23 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 24 1 0 0 0 0 9 25 2 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 32 1 0 0 0 0 11 25 1 0 0 0 0 11 33 1 0 0 0 0 11 60 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 67 1 0 0 0 0 13 33 2 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 22 50 1 0 0 0 0 24 51 1 0 0 0 0 26 28 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 29 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 34 1 0 0 0 0 32 35 2 0 0 0 0 33 36 1 0 0 0 0 34 36 2 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 38 40 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 M END $$$$ DR1416 Riboflavin -OEChem-05042004142D 47 49 0 1 0 0 0 0 0999 V2000 3.7981 -0.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 1.9573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9320 1.4573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9320 3.4573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2785 -4.0773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0602 -1.0186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.0427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -3.0427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 -1.0080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -2.5635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 0.4573 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5301 -0.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 1.4573 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7981 1.9573 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6641 -1.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -1.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -2.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -1.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -2.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7981 2.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -1.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -3.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -2.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 -3.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -1.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -0.1627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1407 -0.1504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7422 0.5399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 2.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7981 1.3373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -0.3881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4087 2.8496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0101 3.5399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -3.6973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2611 0.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 2.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3951 1.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3121 -0.4828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.7065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 -1.5543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 -2.5311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -3.3789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3121 -3.6026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7319 -2.8756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9320 4.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 6 0 0 0 1 37 1 0 0 0 0 13 2 1 1 0 0 0 2 38 1 0 0 0 0 14 3 1 6 0 0 0 3 39 1 0 0 0 0 4 20 1 0 0 0 0 4 47 1 0 0 0 0 5 24 2 0 0 0 0 6 27 2 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 19 2 0 0 0 0 9 16 2 0 0 0 0 9 27 1 0 0 0 0 10 24 1 0 0 0 0 10 27 1 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 14 20 1 0 0 0 0 14 32 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 22 1 0 0 0 0 18 21 2 0 0 0 0 18 33 1 0 0 0 0 19 24 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 26 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 M END $$$$ DR1418 Rifabutin -OEChem-05042003552D 123128 0 1 0 0 0 0 0999 V2000 4.0058 -2.0944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1355 -3.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5105 -0.3578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7928 2.8784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2017 -3.6937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9737 -3.6214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2113 1.4148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1155 -0.0820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7133 -2.1018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2748 -2.0316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6388 3.4085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0834 0.4148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6670 -0.3899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6670 1.2196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6559 1.9823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0834 0.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5834 1.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5834 -0.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5834 1.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5834 -0.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6133 -0.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0986 0.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6133 0.9148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3558 -0.2635 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4793 -0.5852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4136 0.0715 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5368 -1.2470 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2327 1.0550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7566 1.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3602 -1.8145 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3453 -0.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4793 1.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4632 -1.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8002 1.8784 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3453 0.9148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0682 -0.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5411 -2.7980 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3612 -2.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7970 1.7987 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1049 -3.2644 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3423 1.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6902 -2.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2553 -0.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3994 2.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8906 2.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2633 -1.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3595 -1.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4833 -3.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6057 0.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3715 -4.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3645 2.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1313 -2.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1318 -3.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1222 -2.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7356 2.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3613 2.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 -4.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9123 3.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9288 3.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0860 -3.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1214 4.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1660 1.4929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4758 1.8914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4758 -1.0618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1660 -0.6632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6911 1.8914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0008 1.4929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0008 -0.6632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6911 -1.0618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4744 -0.9792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4880 0.4809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0986 -0.0314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9731 -0.2049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2576 -0.5285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9469 -1.4378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6616 0.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2816 1.1296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7756 -1.3543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3981 2.3504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6330 -1.4070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5098 -1.4005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5033 -0.5237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9239 -2.8565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0134 1.2176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6245 2.0622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7902 1.7924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0601 0.9581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8743 1.8957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7979 2.7692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9244 2.6928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2006 2.5651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3536 2.3382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5806 1.4912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3371 -2.4703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9791 -1.8731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3820 -1.2311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8352 -2.6225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9943 0.7678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5026 0.0533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2171 0.5616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7740 -4.3935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5369 -4.8257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9691 -4.0628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0983 3.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2535 3.1844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8233 -2.6684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6694 -2.4382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4392 -1.5921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 59116 1 0 0 0 0 59117 1 0 0 0 0 60 61 1 0 0 0 0 60 63 1 0 0 0 0 62119 1 0 0 0 0 62120 1 0 0 0 0 62121 1 0 0 0 0 63124 1 0 0 0 0 63125 1 0 0 0 0 63126 1 0 0 0 0 M END $$$$ DR1422 Rifaximin -OEChem-05042004012D 47 49 0 1 0 0 0 0 0999 V2000 7.0468 -0.5981 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 0.9019 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4782 2.3964 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.8809 -1.0937 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 3.9019 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 9.6267 1.6146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 2.9019 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.9128 2.9019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8540 0.4114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7437 -2.9365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 0.9019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6267 -0.8108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0380 -2.2279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6256 -0.0729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.6043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2550 0.6486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -0.0981 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9211 -0.1023 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9211 0.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 1.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 0.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -0.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 2.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5932 -0.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2988 -1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2653 -1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 1.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0412 -1.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 0.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6241 -0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4829 -3.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1311 -0.9196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6821 -0.6743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5702 0.0095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9687 -0.6807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4650 -1.4094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7133 1.8768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9162 1.8768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0074 -2.2557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5402 0.3887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8843 -3.7402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3212 -4.5004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0814 -4.0636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8672 0.5503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0340 1.2279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 2 29 1 0 0 0 0 3 16 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 4 32 1 0 0 0 0 6 20 2 0 0 0 0 7 25 1 0 0 0 0 8 25 2 0 0 0 0 9 26 2 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 19 12 1 1 0 0 0 12 26 1 0 0 0 0 12 38 1 0 0 0 0 13 27 2 0 0 0 0 14 28 1 0 0 0 0 14 32 2 0 0 0 0 15 16 2 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 6 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 30 41 1 0 0 0 0 31 42 1 0 0 0 0 33 43 1 0 0 0 0 33 44 1 0 0 0 0 33 45 1 0 0 0 0 M CHG 2 5 1 7 -1 M END $$$$ DR1424 Rilpivirine hydrochloride -OEChem-05042003532D 48 49 0 0 0 0 0 0 0999 V2000 10.3312 5.8100 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 8.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 9.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 8.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 12.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 11.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 11.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 11.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 11.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3110 4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6910 6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 5.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 9.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 6.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 8.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 11.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1360 9.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 12.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3312 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 48 1 0 0 0 0 2 8 1 0 0 0 0 2 16 1 0 0 0 0 2 32 1 0 0 0 0 3 16 2 0 0 0 0 3 19 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 4 41 1 0 0 0 0 5 19 2 0 0 0 0 5 21 1 0 0 0 0 6 28 3 0 0 0 0 7 29 3 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 17 22 2 0 0 0 0 17 39 1 0 0 0 0 18 21 2 0 0 0 0 18 40 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 42 1 0 0 0 0 22 28 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 26 2 0 0 0 0 24 45 1 0 0 0 0 25 27 2 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 29 1 0 0 0 0 M END $$$$ DR1425 Riluzole -OEChem-05042004152D 20 21 0 0 0 0 0 0 0999 V2000 7.2764 0.6217 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 1.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.5490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2764 -0.9877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8600 -0.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1700 -0.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1700 0.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 15 1 0 0 0 0 4 15 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 6 9 1 0 0 0 0 6 14 2 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 M END $$$$ DR1426 Rimexolone -OEChem-05042004172D 61 64 0 1 0 0 0 0 0999 V2000 4.7950 0.8130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.7958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.3130 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -0.6870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 0.6177 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5271 -1.1870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -0.6870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9229 -0.1870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 0.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.3130 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7510 -1.1939 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5431 -2.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0319 1.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 1.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -2.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -0.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 -0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0465 2.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -1.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -2.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8566 2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.5322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -1.6063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 -0.2620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2046 -0.7393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.5586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -1.3010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.2879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.2879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -2.8089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -2.1130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6219 1.7599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8414 2.1593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4420 1.3787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -3.2322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -3.2292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -0.8070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5429 -0.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 0.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 -0.1987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 0.4261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 -0.1891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 -0.0099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 1.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7757 2.7565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4502 2.0289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.4052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -0.8415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2201 2.2830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3588 3.1487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4930 3.2874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 1 0 0 0 1 54 1 0 0 0 0 2 17 2 0 0 0 0 3 26 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 15 1 1 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 28 1 6 0 0 0 6 9 1 0 0 0 0 6 16 1 6 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 29 1 1 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 6 0 0 0 9 10 1 0 0 0 0 9 20 1 6 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 1 0 0 0 13 22 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 24 2 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 25 2 0 0 0 0 22 53 1 0 0 0 0 23 27 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 26 1 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 M END $$$$ DR1427 Riociguat -OEChem-05042003532D 50 53 0 0 0 0 0 0 0999 V2000 5.6103 -5.4440 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4590 4.4655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7642 4.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.5924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.7877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.1738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 0.7119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 2.8191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 1.3305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9639 2.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -3.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -3.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -0.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 1.8686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 -4.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 -3.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 1.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 1.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 -4.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6138 -3.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9244 -4.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 3.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7147 3.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2528 5.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 -3.6303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 -4.1626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4427 -2.4155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4492 -5.4952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0279 -2.7496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5311 -4.2895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0273 2.4187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5061 3.1532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7716 3.6320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6707 0.8691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4492 1.9198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3572 2.2788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8360 3.0134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8595 5.5718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1249 6.0506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6461 5.3161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 30 2 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 2 0 0 0 0 6 13 1 0 0 0 0 6 25 2 0 0 0 0 7 17 1 0 0 0 0 7 23 2 0 0 0 0 8 17 2 0 0 0 0 8 24 1 0 0 0 0 9 19 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 23 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 24 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 16 21 1 0 0 0 0 16 22 2 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 19 23 1 0 0 0 0 19 24 2 0 0 0 0 20 25 1 0 0 0 0 20 35 1 0 0 0 0 21 26 2 0 0 0 0 22 27 1 0 0 0 0 22 36 1 0 0 0 0 25 37 1 0 0 0 0 26 28 1 0 0 0 0 26 38 1 0 0 0 0 27 28 2 0 0 0 0 27 39 1 0 0 0 0 28 40 1 0 0 0 0 29 41 1 0 0 0 0 29 42 1 0 0 0 0 29 43 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 M END $$$$ DR1428 Risperidone -OEChem-05042004152D 57 61 0 0 0 0 0 0 0999 V2000 14.5715 -0.1446 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.8031 -2.3663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.6684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.3316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.8316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8313 -2.1571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.3316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -0.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -1.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 0.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 -1.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6360 -0.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 2.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3038 -1.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9467 0.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2823 -1.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9252 0.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5930 -0.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -1.2884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4728 0.2240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0742 0.9142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5976 -1.6433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3947 -1.6433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3947 1.3066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5976 1.3066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5196 -0.5607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9181 -1.2510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6626 1.3066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8656 1.3066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9996 -0.1433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7966 -0.1433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 -0.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 -0.1728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 0.9169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 0.2271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 2.4361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 1.7464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 2.8361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 2.8453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5326 0.6487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7081 1.7947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 2.6416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0881 2.8686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6964 -1.7628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1178 0.9828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 6 1 0 0 0 0 2 25 1 0 0 0 0 3 23 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 18 1 0 0 0 0 5 20 1 0 0 0 0 5 23 1 0 0 0 0 6 14 2 0 0 0 0 7 20 2 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 23 1 0 0 0 0 16 24 2 0 0 0 0 17 25 2 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 30 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 M END $$$$ DR1429 Ritodrine -OEChem-05042004062D 42 43 0 1 0 0 0 0 0999 V2000 2.0000 -0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -0.6550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.7624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -1.1919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -0.1181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.9276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.2373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 1 0 0 0 1 34 1 0 0 0 0 2 18 1 0 0 0 0 2 41 1 0 0 0 0 3 21 1 0 0 0 0 3 42 1 0 0 0 0 5 4 1 1 0 0 0 4 7 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 22 1 0 0 0 0 6 9 1 0 0 0 0 6 23 1 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 13 17 2 0 0 0 0 13 33 1 0 0 0 0 14 19 1 0 0 0 0 14 35 1 0 0 0 0 15 20 2 0 0 0 0 15 36 1 0 0 0 0 16 18 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 19 21 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 M END $$$$ DR1430 Ritonavir -OEChem-05042004082D 98101 0 1 0 0 0 0 0999 V2000 12.6090 0.0476 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9757 -1.3433 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4398 1.6567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1448 -2.9524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1090 0.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6308 0.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1035 1.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6913 0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5102 1.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1667 -2.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6448 -2.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 2.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 2.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7201 1.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1701 -0.1594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1897 -0.1553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0557 -0.2925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1929 0.5735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0766 1.6795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7624 2.4981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9438 2.1838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7060 -3.1594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2615 -2.0216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 43 1 0 0 0 0 2 50 1 0 0 0 0 16 3 1 1 0 0 0 3 64 1 0 0 0 0 4 22 2 0 0 0 0 5 29 1 0 0 0 0 5 41 1 0 0 0 0 6 29 2 0 0 0 0 7 32 2 0 0 0 0 14 8 1 6 0 0 0 8 22 1 0 0 0 0 8 60 1 0 0 0 0 17 9 1 1 0 0 0 9 29 1 0 0 0 0 9 63 1 0 0 0 0 20 10 1 6 0 0 0 10 32 1 0 0 0 0 10 65 1 0 0 0 0 11 32 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 42 1 0 0 0 0 12 44 2 0 0 0 0 13 49 1 0 0 0 0 13 50 2 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 17 1 0 0 0 0 16 54 1 0 0 0 0 17 19 1 0 0 0 0 17 55 1 0 0 0 0 18 23 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 24 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 61 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 21 62 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 30 2 0 0 0 0 24 31 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 27 33 1 0 0 0 0 27 72 1 0 0 0 0 28 34 2 0 0 0 0 28 73 1 0 0 0 0 30 35 1 0 0 0 0 30 74 1 0 0 0 0 31 36 2 0 0 0 0 31 75 1 0 0 0 0 33 37 2 0 0 0 0 33 76 1 0 0 0 0 34 37 1 0 0 0 0 34 77 1 0 0 0 0 35 38 2 0 0 0 0 35 78 1 0 0 0 0 36 38 1 0 0 0 0 36 79 1 0 0 0 0 37 80 1 0 0 0 0 38 81 1 0 0 0 0 39 42 1 0 0 0 0 39 82 1 0 0 0 0 39 83 1 0 0 0 0 40 84 1 0 0 0 0 40 85 1 0 0 0 0 40 86 1 0 0 0 0 41 43 1 0 0 0 0 41 87 1 0 0 0 0 41 88 1 0 0 0 0 42 45 2 0 0 0 0 43 49 2 0 0 0 0 44 46 1 0 0 0 0 45 90 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 46 89 1 0 0 0 0 47 91 1 0 0 0 0 47 92 1 0 0 0 0 47 93 1 0 0 0 0 48 94 1 0 0 0 0 48 95 1 0 0 0 0 48 96 1 0 0 0 0 49 97 1 0 0 0 0 50 98 1 0 0 0 0 M END $$$$ DR1431 Rivaroxaban -OEChem-05042004312D 47 50 0 1 0 0 0 0 0999 V2000 3.3625 6.7856 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9013 5.0644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7634 0.7532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 -6.7856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0234 -0.5069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5313 -4.7856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.1802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 -0.7856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 -4.7856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 2.4758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 0.7532 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4543 -0.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 1.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 -1.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0724 -0.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 -3.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1294 -5.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 -2.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1294 -2.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 -3.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1294 -3.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1294 -6.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 -5.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 -6.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 3.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 4.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3794 4.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4839 5.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5704 5.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0448 1.3056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8879 0.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1443 -0.7348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6616 1.9089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7449 1.1162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7400 -5.3933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3414 -4.7030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8604 -1.9756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6663 -1.9756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8604 -3.5956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6663 -3.5956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1989 2.5406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3414 -6.8682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7400 -6.1780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7868 -6.1780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1853 -6.8682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8402 3.9914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0209 5.7108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 26 1 0 0 0 0 2 29 1 0 0 0 0 3 11 1 0 0 0 0 3 15 1 0 0 0 0 4 22 1 0 0 0 0 4 24 1 0 0 0 0 5 15 2 0 0 0 0 6 23 2 0 0 0 0 7 25 2 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 23 1 0 0 0 0 10 13 1 0 0 0 0 10 25 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 6 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 28 29 2 0 0 0 0 28 47 1 0 0 0 0 M END $$$$ DR1432 CS-011 -OEChem-05042004052D 47 50 0 1 0 0 0 0 0999 V2000 12.5872 -1.3686 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 0.4110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6576 0.1836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2258 -3.0322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 2.0817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.4723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1964 -1.5377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9939 -0.4551 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 1.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 1.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4939 0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 1.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9885 -0.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9939 -0.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9939 1.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4939 0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 3.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9939 -0.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9939 1.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3303 -2.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0765 0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3863 1.0216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3748 -0.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5765 1.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8863 1.8876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3039 -0.9920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3039 1.8139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3103 2.8396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9136 3.6216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1317 3.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6839 -0.9920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6839 1.8139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7628 -1.7899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.4670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.3139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 27 1 0 0 0 0 2 15 1 0 0 0 0 2 20 1 0 0 0 0 3 25 1 0 0 0 0 3 28 1 0 0 0 0 4 16 2 0 0 0 0 5 27 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 21 1 0 0 0 0 7 12 2 0 0 0 0 7 14 1 0 0 0 0 8 16 1 0 0 0 0 8 27 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 16 1 0 0 0 0 10 31 1 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 22 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 17 25 2 0 0 0 0 17 34 1 0 0 0 0 18 23 1 0 0 0 0 18 35 1 0 0 0 0 19 24 2 0 0 0 0 19 36 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 26 2 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 26 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 M END $$$$ DR1433 Rofecoxib -OEChem-05042004152D 36 38 0 0 0 0 0 0 0999 V2000 3.0000 -2.6739 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.8649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0878 3.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8090 1.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1910 1.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7601 1.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9680 0.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5032 2.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9190 0.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4543 1.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6622 0.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6246 2.1660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8810 1.3769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 0.1361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 0.1361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5072 0.2118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3743 2.8804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -3.6739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.2939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -3.6739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0480 -0.2888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9150 2.3798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2518 0.7952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 10 1 0 0 0 0 1 19 1 0 0 0 0 2 9 1 0 0 0 0 2 14 1 0 0 0 0 3 14 2 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 25 1 0 0 0 0 13 16 2 0 0 0 0 13 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 20 1 0 0 0 0 17 29 1 0 0 0 0 18 21 2 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 22 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 M END $$$$ DR1434 Roflumilast -OEChem-05042004122D 40 42 0 0 0 0 0 0 0999 V2000 5.5981 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -4.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8395 -1.4011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8923 -1.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 -2.2120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 -3.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9750 -3.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -1.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -1.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9272 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 22 1 0 0 0 0 4 22 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 22 1 0 0 0 0 7 20 2 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 37 1 0 0 0 0 9 25 2 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 34 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 38 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 M END $$$$ DR1435 BRN-5220127 -OEChem-05042004162D 127129 0 1 0 0 0 0 0999 V2000 7.5981 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0622 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7320 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0622 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7942 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -4.4820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6603 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7942 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 -3.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4641 -2.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1962 -2.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4641 -1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1962 -1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0000 -2.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7320 -2.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0622 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0000 -1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1962 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8660 -1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9282 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -3.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9282 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1962 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 2.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7942 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7942 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2680 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2680 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6603 4.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9282 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7942 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4019 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9282 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5263 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7932 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9272 -2.4400 0.0000 H 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 9.7286 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7677 1.8489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5991 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4860 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2460 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8862 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7331 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5062 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1541 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9272 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7741 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7932 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0063 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4048 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3302 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7101 1.7501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1541 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6182 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1962 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9703 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1972 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3503 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 -3.0054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 -3.4040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6574 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0559 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8785 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4800 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7523 2.2130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -5.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.7920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1972 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1403 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1928 5.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3957 5.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7119 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8650 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0919 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3913 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8363 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0632 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2163 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18 1 1 6 0 0 0 23 1 1 1 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 21 3 1 1 0 0 0 25 3 1 1 0 0 0 4 23 1 0 0 0 0 4 28 1 0 0 0 0 19 5 1 6 0 0 0 5 84 1 0 0 0 0 22 6 1 1 0 0 0 6 43 1 0 0 0 0 26 7 1 1 0 0 0 7 44 1 0 0 0 0 29 8 1 6 0 0 0 8 46 1 0 0 0 0 35 9 1 6 0 0 0 9101 1 0 0 0 0 39 10 1 1 0 0 0 10110 1 0 0 0 0 11 42 2 0 0 0 0 12 43 2 0 0 0 0 13 48 1 0 0 0 0 13 53 1 0 0 0 0 14 44 2 0 0 0 0 15 48 2 0 0 0 0 17 16 1 1 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 59 1 0 0 0 0 18 20 1 0 0 0 0 18 60 1 0 0 0 0 19 21 1 0 0 0 0 19 61 1 0 0 0 0 20 31 1 1 0 0 0 20 62 1 0 0 0 0 21 63 1 0 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 22 32 1 0 0 0 0 23 24 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 27 1 0 0 0 0 25 29 1 0 0 0 0 25 67 1 0 0 0 0 26 28 1 0 0 0 0 26 68 1 0 0 0 0 27 30 1 0 0 0 0 27 34 1 1 0 0 0 27 69 1 0 0 0 0 28 36 1 6 0 0 0 28 70 1 0 0 0 0 29 35 1 0 0 0 0 29 71 1 0 0 0 0 30 33 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 33 39 1 0 0 0 0 33 41 1 1 0 0 0 33 80 1 0 0 0 0 34 42 1 0 0 0 0 34 81 1 0 0 0 0 34 82 1 0 0 0 0 35 40 1 0 0 0 0 35 83 1 0 0 0 0 36 85 1 0 0 0 0 36 86 1 0 0 0 0 36 87 1 0 0 0 0 37 88 1 0 0 0 0 37 89 1 0 0 0 0 37 90 1 0 0 0 0 38 91 1 0 0 0 0 38 92 1 0 0 0 0 38 93 1 0 0 0 0 39 45 1 0 0 0 0 39 94 1 0 0 0 0 40 48 1 0 0 0 0 40 95 1 0 0 0 0 40 96 1 0 0 0 0 41 97 1 0 0 0 0 41 98 1 0 0 0 0 41 99 1 0 0 0 0 42100 1 0 0 0 0 43 47 1 0 0 0 0 44 49 1 0 0 0 0 45 51 2 0 0 0 0 45102 1 0 0 0 0 46103 1 0 0 0 0 46104 1 0 0 0 0 46105 1 0 0 0 0 47 52 1 0 0 0 0 47106 1 0 0 0 0 47107 1 0 0 0 0 49 50 1 0 0 0 0 49108 1 0 0 0 0 49109 1 0 0 0 0 50 56 1 0 0 0 0 50111 1 0 0 0 0 50112 1 0 0 0 0 51 54 1 0 0 0 0 51113 1 0 0 0 0 52114 1 0 0 0 0 52115 1 0 0 0 0 52116 1 0 0 0 0 53 55 1 0 0 0 0 53 58 1 1 0 0 0 53117 1 0 0 0 0 54 57 2 0 0 0 0 54118 1 0 0 0 0 55 57 1 0 0 0 0 55119 1 0 0 0 0 55120 1 0 0 0 0 56121 1 0 0 0 0 56122 1 0 0 0 0 56123 1 0 0 0 0 57124 1 0 0 0 0 58125 1 0 0 0 0 58126 1 0 0 0 0 58127 1 0 0 0 0 M END $$$$ DR1437 Rolapitant hydrochloride -OEChem-05042003582D 66 67 0 1 0 0 0 0 0999 V2000 0.0000 5.2430 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.7320 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 0.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 1.7320 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 4.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6780 6.9538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3390 10.4860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9179 6.6750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 5.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8301 6.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 5.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8301 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 6.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9179 5.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8690 5.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 5.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 6.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8690 6.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 7.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 5.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5981 7.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 6.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 7.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4127 6.9441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7225 7.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7225 4.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4127 4.7880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9378 7.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2475 6.9441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3810 4.7470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1701 4.4906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5201 4.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7263 7.2647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9979 4.7596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4856 5.4308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2520 5.9486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8535 5.2584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 7.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 5.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 4.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 8.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 6.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 7.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0420 4.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 4.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4220 3.8291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 2.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 2.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8759 10.7960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8021 10.7960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 5.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 66 1 0 0 0 0 2 36 1 0 0 0 0 3 36 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 6 37 1 0 0 0 0 7 37 1 0 0 0 0 8 20 1 0 0 0 0 25 8 1 1 0 0 0 9 22 2 0 0 0 0 10 64 1 0 0 0 0 10 65 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 46 1 0 0 0 0 13 12 1 1 0 0 0 12 22 1 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 1 0 0 0 15 21 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 22 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 23 26 1 0 0 0 0 23 52 1 0 0 0 0 24 27 2 0 0 0 0 24 53 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 25 54 1 0 0 0 0 26 28 2 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 33 1 0 0 0 0 31 61 1 0 0 0 0 32 34 2 0 0 0 0 32 62 1 0 0 0 0 33 35 2 0 0 0 0 33 37 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 63 1 0 0 0 0 M END $$$$ DR1438 Romidepsin -OEChem-05042004182D 72 73 0 1 0 0 0 0 0999 V2000 7.2960 1.5421 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0032 0.8350 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2904 -1.5735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0478 -3.3973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3112 3.6427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1089 -1.4670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2660 -2.1766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9725 1.7819 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.7832 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 3.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8952 -2.6994 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0019 -3.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2168 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 0.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4300 3.0421 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 1.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4446 -2.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9163 -4.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1941 -4.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2960 2.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8672 2.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2016 -1.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4594 0.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2960 0.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4562 0.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8846 1.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.4032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4238 -3.0233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4349 -3.4428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.4732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 4.2832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.9032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 4.2832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.3202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.4732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.2463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0924 -0.7765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.3909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.2994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5410 3.8848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3832 2.1685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6654 -4.6654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4833 -4.3494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1672 -3.5315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8286 -3.7824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6934 -4.6488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5597 -4.7840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6272 -2.6805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9066 2.4344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5081 3.1247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4857 2.1298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6028 0.8400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8770 0.7064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0729 -0.4506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8158 -0.2103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8085 -0.0315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4448 1.1166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1502 1.9424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3244 1.6479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 34 1 0 0 0 0 3 20 1 0 0 0 0 3 24 1 0 0 0 0 4 17 2 0 0 0 0 5 23 2 0 0 0 0 6 24 2 0 0 0 0 7 29 2 0 0 0 0 8 30 2 0 0 0 0 9 13 1 0 0 0 0 9 23 1 0 0 0 0 9 41 1 0 0 0 0 10 17 1 0 0 0 0 10 22 1 0 0 0 0 10 52 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 11 59 1 0 0 0 0 12 29 1 0 0 0 0 12 31 1 0 0 0 0 12 63 1 0 0 0 0 13 14 1 6 0 0 0 13 17 1 0 0 0 0 13 37 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 1 0 0 0 15 24 1 0 0 0 0 15 39 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 16 40 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 20 48 1 6 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 27 1 0 0 0 0 22 29 1 0 0 0 0 22 51 1 6 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 32 2 0 0 0 0 28 62 1 0 0 0 0 30 31 1 0 0 0 0 31 35 2 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 33 34 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 35 36 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 M END $$$$ DR1440 Ropinirole hydrochloride -OEChem-05042004262D 45 45 0 0 0 0 0 0 0999 V2000 8.5285 3.5788 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5309 1.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9473 0.8153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9473 2.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5309 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 7.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 7.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6584 4.2277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0569 3.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 3.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 4.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 5.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 5.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 5.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 5.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4846 2.7340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6962 2.9916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0135 6.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6150 7.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 7.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5244 6.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1399 0.2259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 7.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 6.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3110 6.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 7.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6910 7.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5285 3.5788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 45 1 0 0 0 0 2 16 2 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 12 1 0 0 0 0 4 16 1 0 0 0 0 4 36 1 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 10 2 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 14 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 16 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 17 2 0 0 0 0 13 19 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 20 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 18 2 0 0 0 0 15 35 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 M END $$$$ DR1442 Ropivacaine hydrochloride -OEChem-05042003592D 48 48 0 1 0 0 0 0 0999 V2000 3.0680 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 6.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 8.1200 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.2690 6.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 7.6200 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2690 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 9.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 9.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 9.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6584 8.2277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0569 7.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6116 9.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2131 9.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0569 9.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6584 9.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5335 10.0949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 10.0949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4685 7.1450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2656 7.1450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1316 8.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3346 8.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 6.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2891 7.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1360 7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9091 8.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3110 4.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 5.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6910 5.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 5.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 4.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0680 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 48 1 0 0 0 0 2 11 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 6 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 39 1 0 0 0 0 18 21 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 M END $$$$ DR1443 FCF-89 -OEChem-05042004192D 39 41 0 0 0 0 0 0 0999 V2000 4.6660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 1.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2860 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6441 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8841 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5932 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3991 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3991 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 36 1 0 0 0 0 2 10 2 0 0 0 0 3 11 2 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 12 2 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 12 16 1 0 0 0 0 12 24 1 0 0 0 0 13 17 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 20 22 2 0 0 0 0 20 35 1 0 0 0 0 21 23 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 M END $$$$ DR1444 Rosiglitazone -OEChem-05042004292D 44 46 0 1 0 0 0 0 0999 V2000 6.3776 3.4588 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8255 5.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0413 4.0975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6344 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.5468 5.0680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8656 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 3.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5686 4.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 4.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4966 3.2464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.9482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.2579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.7170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.0268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.1756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.5518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.2421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7990 5.6344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.6714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.4444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.4444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.2544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 19 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 11 2 0 0 0 0 4 19 2 0 0 0 0 5 12 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 11 1 0 0 0 0 6 19 1 0 0 0 0 6 37 1 0 0 0 0 7 20 1 0 0 0 0 7 24 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 17 1 0 0 0 0 13 31 1 0 0 0 0 14 18 2 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 20 22 2 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 25 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 M END $$$$ DR1445 Rosuvastatin -OEChem-05042004122D 61 62 0 1 0 0 0 0 0999 V2000 7.1962 -4.6270 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3730 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.3730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -5.4930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -3.7610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.8730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.8730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.6270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.1270 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 -2.6270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -1.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 2.8730 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -1.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6962 -2.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6962 -0.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -5.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8862 -2.1639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 1.2904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 1.9807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1592 -2.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0062 -3.0300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2331 -2.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2331 -1.0710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0062 -0.2240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1592 -0.4510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 2.7904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 3.4807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -4.0900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -4.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -5.1639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -5.6639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -5.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -4.5900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 10 1 0 0 0 0 1 30 1 0 0 0 0 2 33 1 0 0 0 0 16 3 1 1 0 0 0 3 49 1 0 0 0 0 17 4 1 1 0 0 0 4 50 1 0 0 0 0 7 29 1 0 0 0 0 7 61 1 0 0 0 0 8 29 2 0 0 0 0 9 13 2 0 0 0 0 9 24 1 0 0 0 0 10 24 1 0 0 0 0 10 26 1 0 0 0 0 11 18 1 0 0 0 0 11 24 2 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 37 1 0 0 0 0 17 23 1 0 0 0 0 17 38 1 0 0 0 0 18 25 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 29 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 31 1 0 0 0 0 27 54 1 0 0 0 0 28 32 2 0 0 0 0 28 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 33 2 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 M END $$$$ DR1446 Rotigotine -OEChem-05042004212D 47 49 0 1 0 0 0 0 0999 V2000 2.6691 0.3321 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.6612 -2.6092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 0.4254 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.0468 -0.0746 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0468 -1.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -1.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 -0.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 -1.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -0.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 1.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6728 0.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6728 -1.6093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5788 -0.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5788 -1.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -0.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 2.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4782 -1.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 0.5454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4362 -0.9669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8347 -1.6572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3113 0.9003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5143 0.9003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5143 -2.0496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3113 -2.0496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9162 -0.5496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7133 -0.5496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7913 1.3177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3928 2.0080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8472 0.9003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0502 0.9003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7042 2.0330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1027 1.3428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6656 1.0800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1146 0.2583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1146 -1.4075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9347 2.9254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 3.5454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6947 2.9254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1945 -2.9254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9389 -1.4840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 -1.8434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -0.3462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 22 1 0 0 0 0 2 15 1 0 0 0 0 2 44 1 0 0 0 0 4 3 1 6 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 18 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 19 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 2 0 0 0 0 14 38 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 20 2 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 22 2 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 M END $$$$ DR1447 Roxatidine -OEChem-05042004302D 48 49 0 0 0 0 0 0 0999 V2000 5.1350 0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -5.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.9050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 5.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 2.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 2.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5210 5.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 4.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6772 3.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0757 4.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 5.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 5.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0757 4.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6772 5.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6550 3.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2565 3.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 -1.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 -0.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 -0.5124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 -1.2027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 -2.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -1.9873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 -3.5124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -4.2027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 18 1 0 0 0 0 2 21 2 0 0 0 0 3 22 1 0 0 0 0 3 48 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 45 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 16 2 0 0 0 0 14 36 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 M END $$$$ DR1448 Roxithromycin -OEChem-05042004262D 134136 0 1 0 0 0 0 0999 V2000 6.3301 -2.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4982 -0.6251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2942 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1870 3.0820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7050 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.3840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.1160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.3840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 -0.8840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -0.8840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 -1.3840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.8840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 0.6160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -2.8840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9282 -2.8840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.3840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -3.8840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7570 -1.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9282 -3.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.1160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6603 -3.8840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9282 2.1160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.6160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 -3.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.8840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 -2.8840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7942 1.6160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9282 0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3546 2.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -6.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.6940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.5740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.6940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.6986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.0084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.5740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 0.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 2.6540 3.0334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 4.5084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 5.1986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 6.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.7360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 6.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18 1 1 1 0 0 0 25 1 1 1 0 0 0 21 2 1 1 0 0 0 26 2 1 6 0 0 0 20 3 1 6 0 0 0 3 86 1 0 0 0 0 4 25 1 0 0 0 0 4 40 1 0 0 0 0 5 26 1 0 0 0 0 5 39 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 28 7 1 6 0 0 0 7 54 1 0 0 0 0 29 8 1 6 0 0 0 8110 1 0 0 0 0 34 9 1 6 0 0 0 9111 1 0 0 0 0 35 10 1 6 0 0 0 10112 1 0 0 0 0 37 11 1 6 0 0 0 11113 1 0 0 0 0 12 42 2 0 0 0 0 13 17 1 0 0 0 0 13 55 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 15 57 1 0 0 0 0 15 58 1 0 0 0 0 31 16 1 1 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 36 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 59 1 0 0 0 0 19 21 1 0 0 0 0 19 27 1 1 0 0 0 19 60 1 0 0 0 0 20 22 1 0 0 0 0 20 30 1 0 0 0 0 21 23 1 0 0 0 0 21 61 1 0 0 0 0 22 24 1 0 0 0 0 22 62 1 0 0 0 0 22 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0 0 49104 1 0 0 0 0 49105 1 0 0 0 0 49106 1 0 0 0 0 50107 1 0 0 0 0 50108 1 0 0 0 0 50109 1 0 0 0 0 51114 1 0 0 0 0 51115 1 0 0 0 0 51116 1 0 0 0 0 52117 1 0 0 0 0 52118 1 0 0 0 0 52119 1 0 0 0 0 53120 1 0 0 0 0 53121 1 0 0 0 0 53122 1 0 0 0 0 54123 1 0 0 0 0 54124 1 0 0 0 0 54125 1 0 0 0 0 55126 1 0 0 0 0 55127 1 0 0 0 0 56 57 1 0 0 0 0 56128 1 0 0 0 0 56129 1 0 0 0 0 57130 1 0 0 0 0 57131 1 0 0 0 0 58132 1 0 0 0 0 58133 1 0 0 0 0 58134 1 0 0 0 0 M END $$$$ DR1449 Rucaparib -OEChem-05042004322D 42 45 0 0 0 0 0 0 0999 V2000 11.6378 -2.2441 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.2071 1.1262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0363 -1.6863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6086 1.6855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9944 -1.2057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2077 -0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1086 -0.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9852 0.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5607 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0148 -1.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0096 -0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6086 1.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5662 -0.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2321 0.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8709 -2.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8792 -0.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8094 -1.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9777 -1.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1604 0.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5774 -0.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9833 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1660 0.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5830 -0.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5986 1.3884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4266 0.6347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7602 -2.2414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7466 2.2900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0500 1.9545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8776 2.2441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8222 -2.7540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4346 -0.3692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2293 -2.0888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5253 0.7015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6183 -1.9179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9144 0.8724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7545 0.1986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0260 -0.1249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2460 -1.7723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0654 -0.4836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3835 -1.0348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9346 -1.7167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 14 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 27 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 4 30 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 13 1 0 0 0 0 10 15 2 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 16 17 2 0 0 0 0 16 32 1 0 0 0 0 18 21 1 0 0 0 0 18 33 1 0 0 0 0 19 22 2 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 M END $$$$ DR1450 Rufinamide -OEChem-05042003552D 25 26 0 0 0 0 0 0 0999 V2000 2.0000 -1.2125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4997 3.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 -0.1192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 0.6239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0820 2.5080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 1.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 1.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0875 2.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.3701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.3202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2419 1.6969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3342 3.0744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4464 2.0064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 17 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 6 13 1 0 0 0 0 7 17 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 20 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 M END $$$$ DR1451 Rupatadine -OEChem-05042003552D 62 63 0 0 0 0 0 0 0999 V2000 0.0000 7.3270 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.8629 4.1445 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4192 10.8196 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.8629 6.6751 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8374 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4909 5.7137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5694 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8374 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7034 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9714 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7034 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9714 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8374 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8374 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9364 6.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7384 6.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7139 7.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3374 8.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3374 8.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9609 7.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7034 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1839 5.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7234 7.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9514 7.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1862 6.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9544 7.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5694 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7034 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7204 7.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4886 6.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4355 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4355 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3015 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3140 4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9155 5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7593 5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3608 4.3924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9155 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3140 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3608 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7593 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2268 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6253 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4754 8.7951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7788 8.4597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8960 8.4597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 8.7951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3288 5.1109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5925 8.3372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0824 8.3372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7333 5.5896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5694 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1665 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3122 7.2136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9415 5.5896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9724 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6115 1.4630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8384 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9915 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8629 4.1445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4192 10.8196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8629 6.6751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 60 1 0 0 0 0 3 61 1 0 0 0 0 4 62 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 16 1 0 0 0 0 6 30 2 0 0 0 0 7 28 1 0 0 0 0 7 32 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 21 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 17 2 0 0 0 0 15 22 1 0 0 0 0 16 20 2 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 24 1 0 0 0 0 21 27 1 0 0 0 0 21 28 2 0 0 0 0 22 25 2 0 0 0 0 22 48 1 0 0 0 0 23 26 2 0 0 0 0 23 49 1 0 0 0 0 24 29 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 27 31 2 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 M END $$$$ DR1454 Ruxolitinib phosphate -OEChem-05042004022D 49 51 0 1 0 0 0 0 0999 V2000 8.0622 4.1323 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.6323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.6323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 4.9983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 3.2663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 4.9329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 4.9329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6608 7.2554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 1.8940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2152 0.5893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.3941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0840 6.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5840 7.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1059 6.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4907 5.7419 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9149 8.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0013 7.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4853 5.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2120 3.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0730 6.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5939 3.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 1.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 0.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2152 2.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7988 1.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 0.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6938 6.1736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0856 7.1571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9989 7.9822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4859 6.8634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0410 6.2468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7429 5.1755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4165 8.6291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6049 8.8016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8097 8.4476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3949 7.7290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3144 5.0414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0425 5.3656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8016 3.7902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 3.7902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4078 2.7881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4078 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4188 1.3940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.5841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4652 4.3223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6593 3.9423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8722 5.5353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 47 1 0 0 0 0 3 48 1 0 0 0 0 4 49 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 7 22 2 0 0 0 0 8 21 3 0 0 0 0 9 23 1 0 0 0 0 9 28 2 0 0 0 0 10 25 1 0 0 0 0 10 27 1 0 0 0 0 10 44 1 0 0 0 0 11 25 2 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 29 1 0 0 0 0 13 16 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 17 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 18 1 1 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 21 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 26 43 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 M END $$$$ DR1456 Safinamide mesylate -OEChem-05042004052D 50 50 0 1 0 0 0 0 0999 V2000 8.5991 5.8005 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6200 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 9.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 6.3005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0991 6.6665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0991 4.9344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 8.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 11.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 9.6200 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 7.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 10.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 10.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3860 8.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 8.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 9.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 8.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9081 10.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 10.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2881 9.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 6.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1951 6.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1951 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5200 4.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1215 3.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3291 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 11.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7932 11.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4231 5.8374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.9905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0431 4.7635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 5.9905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 27 1 0 0 0 0 2 24 1 0 0 0 0 3 16 1 0 0 0 0 3 20 1 0 0 0 0 4 17 2 0 0 0 0 5 50 1 0 0 0 0 8 10 1 0 0 0 0 11 8 1 1 0 0 0 8 31 1 0 0 0 0 9 17 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 11 30 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 18 1 0 0 0 0 14 35 1 0 0 0 0 15 19 2 0 0 0 0 15 36 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 25 2 0 0 0 0 23 42 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END $$$$ DR1457 Salbutamol -OEChem-05042003592D 38 38 0 1 0 0 0 0 0999 V2000 4.2690 1.2220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.2780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.7780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.2220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.7220 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7331 3.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 3.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 1.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 0.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 1.3296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.3420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0431 2.6850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 3.5320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4231 3.7589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9040 3.8980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0571 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 3.2780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.5460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6771 1.3190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9040 2.1660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.4680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -0.4680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.8420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -2.0880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -2.7530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -2.7530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -3.5880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 33 1 0 0 0 0 2 15 1 0 0 0 0 2 37 1 0 0 0 0 3 17 1 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 11 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 13 16 2 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 M END $$$$ DR1458 ANW-43703 -OEChem-05042004062D 16 16 0 0 0 0 0 0 0999 V2000 2.5369 -0.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 15 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 10 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 M END $$$$ DR1460 Salmeterol xinafoate -OEChem-05042004202D 89 91 0 1 0 0 0 0 0999 V2000 15.8110 10.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6148 4.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4808 0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8828 1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 7.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 8.5427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 7.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3469 5.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0789 7.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0789 8.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2129 7.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9449 9.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2129 6.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9449 10.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3469 4.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4808 4.3100 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 16.6770 12.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8110 11.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6770 13.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4808 3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5430 13.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6148 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3469 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5430 14.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6148 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3469 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4808 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4090 15.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6770 15.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7488 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4090 16.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6770 16.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5430 16.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 8.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 9.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 8.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 8.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 10.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8950 8.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8950 10.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 9.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8010 8.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8010 9.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 8.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2910 7.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6895 7.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8669 9.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4683 8.7023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0008 7.8926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6023 7.2023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1570 8.7274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5555 9.4177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4249 5.7274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8235 6.4177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7329 10.8926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3344 10.2023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5589 4.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9575 4.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8099 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4808 4.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8890 11.7274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2876 12.4177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5989 12.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2004 11.7023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4649 13.8926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0664 13.2023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7551 13.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1536 13.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0779 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8838 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6148 5.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8838 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9460 15.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1401 15.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3503 0.8351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1473 0.8351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9460 16.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1401 16.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5430 17.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0178 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3458 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 10.6627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8878 7.3881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8878 10.6973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 9.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3368 8.2098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3368 9.8756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 6.7327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 8.2327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 18 1 0 0 0 0 2 16 1 0 0 0 0 2 71 1 0 0 0 0 3 27 1 0 0 0 0 3 80 1 0 0 0 0 4 30 1 0 0 0 0 4 81 1 0 0 0 0 5 36 1 0 0 0 0 5 88 1 0 0 0 0 6 44 1 0 0 0 0 6 89 1 0 0 0 0 7 44 2 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 59 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 12 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 13 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 14 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 15 16 1 0 0 0 0 15 57 1 0 0 0 0 15 58 1 0 0 0 0 16 20 1 0 0 0 0 16 60 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 61 1 0 0 0 0 17 62 1 0 0 0 0 18 63 1 0 0 0 0 18 64 1 0 0 0 0 19 21 1 0 0 0 0 19 65 1 0 0 0 0 19 66 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 67 1 0 0 0 0 21 68 1 0 0 0 0 22 25 1 0 0 0 0 22 69 1 0 0 0 0 23 26 2 0 0 0 0 23 70 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 27 2 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 26 72 1 0 0 0 0 28 31 1 0 0 0 0 28 73 1 0 0 0 0 29 32 2 0 0 0 0 29 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 31 33 2 0 0 0 0 31 77 1 0 0 0 0 32 33 1 0 0 0 0 32 78 1 0 0 0 0 33 79 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 39 2 0 0 0 0 35 38 1 0 0 0 0 35 40 2 0 0 0 0 36 37 2 0 0 0 0 37 41 1 0 0 0 0 37 44 1 0 0 0 0 38 41 2 0 0 0 0 38 82 1 0 0 0 0 39 42 1 0 0 0 0 39 83 1 0 0 0 0 40 43 1 0 0 0 0 40 84 1 0 0 0 0 41 85 1 0 0 0 0 42 43 2 0 0 0 0 42 86 1 0 0 0 0 43 87 1 0 0 0 0 M END $$$$ DR1462 Saquinavir mesylate -OEChem-05042004222D 108111 0 1 0 0 0 0 0999 V2000 5.7665 1.0369 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5319 12.0722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7998 9.0722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7998 8.0722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6659 4.5722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9338 7.5722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6325 1.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2665 1.9030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2665 0.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7998 11.0722 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.6659 13.5722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5319 8.0722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7998 6.0722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3979 4.5722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 6.5722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 12.0722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0678 11.0722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9338 12.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9338 10.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1738 12.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1738 10.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7998 12.0722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2678 12.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2678 11.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6659 10.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6659 12.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6659 9.5722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5319 9.0722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5319 14.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3979 9.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3979 14.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0319 14.9382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0319 13.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2640 9.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6659 7.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6659 6.5722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2640 8.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1300 9.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5319 6.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1300 7.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9960 9.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9960 8.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5319 5.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9338 6.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 6.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 5.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 4.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 6.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 5.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4418 6.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4418 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 6.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 5.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9004 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0744 12.9222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0744 10.2222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3324 13.0471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5353 13.0471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5353 10.0972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3324 10.0972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5784 13.0766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7802 13.0859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7802 10.0585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5784 10.0677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3368 11.7622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0587 12.6767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6569 11.9869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6569 11.1575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0587 10.4677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2764 10.4645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8779 11.1548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1289 9.8822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 8.7622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1289 13.8822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7964 10.0471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9994 10.0471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2629 9.3822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 7.7622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7079 14.0353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9349 14.8822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0879 15.1091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5688 15.2482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7219 15.4751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4950 14.6282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4950 12.8962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3419 12.6692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5688 13.5162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1289 6.8822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7270 7.7622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1300 10.1922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1425 5.9645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7440 6.6548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1300 6.9522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5329 9.3822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7998 5.4522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5329 7.7622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3979 3.9522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9349 4.8822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6047 4.7622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 3.9522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 7.2268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 3.9176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.4051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.7393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5904 1.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3635 0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2104 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1694 1.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 1 9 2 0 0 0 0 1 54 1 0 0 0 0 2 26 2 0 0 0 0 27 3 1 6 0 0 0 3 77 1 0 0 0 0 4 35 2 0 0 0 0 5 43 2 0 0 0 0 6 44 2 0 0 0 0 7108 1 0 0 0 0 10 19 1 0 0 0 0 10 22 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 29 1 0 0 0 0 11 74 1 0 0 0 0 28 12 1 6 0 0 0 12 35 1 0 0 0 0 12 78 1 0 0 0 0 36 13 1 6 0 0 0 13 44 1 0 0 0 0 13 95 1 0 0 0 0 14 43 1 0 0 0 0 14 97 1 0 0 0 0 14 98 1 0 0 0 0 15 45 2 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 16 55 1 6 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 17 56 1 6 0 0 0 18 22 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 20 23 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 21 24 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 22 26 1 1 0 0 0 22 65 1 0 0 0 0 23 24 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 25 27 1 0 0 0 0 25 70 1 0 0 0 0 25 71 1 0 0 0 0 27 28 1 0 0 0 0 27 72 1 0 0 0 0 28 30 1 0 0 0 0 28 73 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 32 82 1 0 0 0 0 32 83 1 0 0 0 0 32 84 1 0 0 0 0 33 85 1 0 0 0 0 33 86 1 0 0 0 0 33 87 1 0 0 0 0 34 37 2 0 0 0 0 34 38 1 0 0 0 0 35 36 1 0 0 0 0 36 39 1 0 0 0 0 36 88 1 0 0 0 0 37 40 1 0 0 0 0 37 89 1 0 0 0 0 38 41 2 0 0 0 0 38 90 1 0 0 0 0 39 43 1 0 0 0 0 39 91 1 0 0 0 0 39 92 1 0 0 0 0 40 42 2 0 0 0 0 40 93 1 0 0 0 0 41 42 1 0 0 0 0 41 94 1 0 0 0 0 42 96 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 46 99 1 0 0 0 0 47 49 1 0 0 0 0 47100 1 0 0 0 0 48 49 1 0 0 0 0 48 50 2 0 0 0 0 49 51 2 0 0 0 0 50 52 1 0 0 0 0 50101 1 0 0 0 0 51 53 1 0 0 0 0 51102 1 0 0 0 0 52 53 2 0 0 0 0 52103 1 0 0 0 0 53104 1 0 0 0 0 54105 1 0 0 0 0 54106 1 0 0 0 0 54107 1 0 0 0 0 M END $$$$ DR1465 Saxagliptin hydrochloride -OEChem-05042004142D 50 53 0 1 0 0 0 0 0999 V2000 3.4640 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 8.0514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9223 6.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3706 4.4477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4387 3.9301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4322 2.5520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9904 5.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1543 7.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3180 5.6031 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4632 5.1680 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9904 6.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1543 5.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3688 4.6912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3180 6.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4632 6.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4812 5.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6975 4.8960 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3583 4.6042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8123 3.7132 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3574 4.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1052 3.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6635 5.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2142 3.4600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3232 3.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8256 5.9591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3291 4.5627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6010 6.4610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2025 7.1512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7843 4.8028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5242 4.8028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0594 4.1539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 4.3616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1060 7.1512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7075 6.4610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1195 6.7293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8697 6.0338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.5112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2881 4.5312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1360 4.4576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3137 5.4530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4728 3.1782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9280 4.3098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4968 5.1562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7675 2.4861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5870 2.6159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7126 3.8244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6173 8.3614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8772 3.4917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8399 3.7696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4640 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 50 1 0 0 0 0 2 8 1 0 0 0 0 2 47 1 0 0 0 0 3 22 2 0 0 0 0 4 18 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 17 5 1 1 0 0 0 5 48 1 0 0 0 0 5 49 1 0 0 0 0 6 24 3 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 25 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 22 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 6 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 6 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 23 24 1 1 0 0 0 23 46 1 0 0 0 0 M END $$$$ DR1467 Selegiline hydrochloride -OEChem-05042004032D 33 32 0 1 0 0 0 0 0999 V2000 5.7456 3.8700 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.1200 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.2690 4.1200 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4030 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 4.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 4.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 3.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 3.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4450 4.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 5.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 5.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7130 6.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 5.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0930 5.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 8.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7456 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 3 2 1 6 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 14 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 10 12 2 0 0 0 0 10 28 1 0 0 0 0 11 13 2 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 3 0 0 0 0 15 32 1 0 0 0 0 M END $$$$ DR1468 Selenious acid -OEChem-05042003522D 6 5 0 0 0 0 0 0 0999 V2000 3.4030 0.2500 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 M END $$$$ DR1469 Selenium -OEChem-05042004232D 1 0 0 0 0 0 0 0 0999 V2000 2.0000 0.0000 0.0000 Se 0 0 0 0 0 15 0 0 0 0 0 0 M END $$$$ DR1470 CB-44212 -OEChem-05042004322D 30 30 0 1 0 0 0 0 0999 V2000 2.4632 3.4402 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0455 2.7357 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 -0.3514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 0.9086 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9230 -0.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 0.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6302 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5411 -0.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6443 1.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0510 2.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5135 1.4611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3566 0.2098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 -0.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8385 1.0375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1672 1.5252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.2379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.5476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0277 1.6528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -3.1302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -3.1302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.4402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.4402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 11 2 0 0 0 0 4 14 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 14 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 6 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 1 0 0 0 10 14 1 0 0 0 0 10 22 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 16 2 0 0 0 0 13 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 M END $$$$ DR1471 Selexipag -OEChem-05042004322D 67 69 0 1 0 0 0 0 0999 V2000 10.6603 -4.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6603 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6602 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2803 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 9 1 0 0 0 0 1 35 1 0 0 0 0 2 17 1 0 0 0 0 2 23 1 0 0 0 0 3 28 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 14 1 0 0 0 0 7 19 2 0 0 0 0 8 18 1 0 0 0 0 8 20 2 0 0 0 0 9 28 1 0 0 0 0 9 64 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 17 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 18 2 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 29 1 0 0 0 0 24 54 1 0 0 0 0 25 30 2 0 0 0 0 25 55 1 0 0 0 0 26 31 1 0 0 0 0 26 56 1 0 0 0 0 27 32 2 0 0 0 0 27 57 1 0 0 0 0 29 33 2 0 0 0 0 29 58 1 0 0 0 0 30 33 1 0 0 0 0 30 59 1 0 0 0 0 31 34 2 0 0 0 0 31 60 1 0 0 0 0 32 34 1 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 M END $$$$ DR1472 Selinexor -OEChem-05042004282D 42 44 0 0 0 0 0 0 0999 V2000 2.3660 -3.7633 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.1293 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -5.4953 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.1293 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -5.4953 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -3.7633 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4993 0.9276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -0.0905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 -1.0415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 -1.0415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3183 2.6502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3128 2.7547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7141 3.7728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5385 5.3908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5103 0.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9170 1.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9116 1.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7195 3.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1318 4.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1208 4.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5330 5.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.8193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.2493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 0.4111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8937 0.6537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5526 2.1337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9539 3.1518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6772 2.2531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5152 4.4124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7374 4.7511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7852 6.0617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 23 1 0 0 0 0 6 23 1 0 0 0 0 7 27 2 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 21 2 0 0 0 0 10 21 1 0 0 0 0 10 24 2 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 38 1 0 0 0 0 12 28 1 0 0 0 0 12 39 1 0 0 0 0 13 28 2 0 0 0 0 13 30 1 0 0 0 0 14 29 2 0 0 0 0 14 31 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 17 23 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 24 35 1 0 0 0 0 25 26 2 0 0 0 0 25 36 1 0 0 0 0 26 27 1 0 0 0 0 26 37 1 0 0 0 0 28 29 1 0 0 0 0 29 40 1 0 0 0 0 30 31 2 0 0 0 0 30 41 1 0 0 0 0 31 42 1 0 0 0 0 M END $$$$ DR1473 Semaglutide -OEChem-05042004202D 582587 0 1 0 0 0 0 0999 V2000 13.7953 4.0974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 7.5974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.0974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9914 6.0974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 8.5974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5895 8.5974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1876 6.0974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.0440 -16.9026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3215 2.5974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.6324 -17.9026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.7664 -19.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8574 4.5974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7856 1.5974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.5799 -17.9026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7235 3.0974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.4459 -19.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.7760 4.0974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3119 -14.9026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.7760 3.0974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.9026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.3837 4.0974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.5177 -1.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.5177 -3.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.1780 1.5974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.7760 3.0974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.7139 -12.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.9818 1.5974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46.7760 4.8295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.2760 0.4994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.7760 6.0974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47.2760 3.9635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.5799 4.0974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47.2760 0.4994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.0440 6.0974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.7760 1.3654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.2760 9.1596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -7.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.9026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.3837 -5.9026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8478 6.0974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.7760 1.3654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.2760 3.9635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.9818 -10.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.7760 -0.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.2760 -2.9647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.2760 0.4994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.7760 -2.0987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 57.2760 3.9635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 60.7760 6.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 57.7760 4.8295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 60.2760 12.6237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 57.7760 10.0257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 60.2760 7.4276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 59.7760 15.2218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2498 -9.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 62.2760 12.6237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 62.2760 10.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 6.0974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 4.0974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.7235 7.0974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 7.0974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.5974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 7.5974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4555 6.0974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2204 9.4293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.1876 4.0974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.4026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.1780 -18.4026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9196 3.0974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.9026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41.2760 3.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7856 -1.4026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5177 2.5974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.9100 2.5974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.7760 4.8295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.5799 -14.9026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.9026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1158 3.0974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.3119 3.0974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45.7760 3.0974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.7138 2.5974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.2760 0.4994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.2760 2.2314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 52.7760 -0.3667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.4026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 54.7760 1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 57.2760 2.2314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.9026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.5799 6.0974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 59.2760 3.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 58.7760 6.5616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 58.7760 11.7577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 58.2760 14.3558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 59.2760 9.1596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1158 -7.9026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 57.2760 16.0878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 57.2815 17.9244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 57.9396 19.4026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 5.5974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0632 6.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0632 6.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 3.0974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.8574 8.5974 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9292 2.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8574 7.5974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 44.9722 -17.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 7.5974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 45.8382 -18.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.1062 -18.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.7042 -17.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 4.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.2401 -17.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.5703 -18.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.3741 -18.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 8.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.4363 -17.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 7.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9914 9.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.5081 -17.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 2.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.3023 -18.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5633 6.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5632 5.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9914 7.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 9.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 7.0974 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 40.6421 -18.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7235 9.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 1.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 3.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.0974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 50.1683 -17.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4555 7.0974 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.3933 7.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.7760 -17.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5895 7.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6922 10.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9914 10.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.0344 -18.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3215 7.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8875 8.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7137 10.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.0974 0.0000 C 0 0 0 0 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4.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8100 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.2023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.8926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.2977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.6074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 2.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 2.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.7977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 2.1074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 -1.2731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 -2.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -4.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -3.2731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 15 2 0 0 0 0 3 26 1 0 0 0 0 3 52 1 0 0 0 0 4 26 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 19 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 17 36 1 0 0 0 0 18 24 2 0 0 0 0 18 37 1 0 0 0 0 19 26 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 M END $$$$ DR1475 Sertindole -OEChem-05042004222D 57 61 0 0 0 0 0 0 0999 V2000 2.0000 -0.6824 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7870 -6.2892 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4897 4.8929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4763 1.9739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -2.4871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0761 4.0812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0789 5.6992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 0.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 0.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1871 0.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 1.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4978 1.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7870 2.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7654 3.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -1.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0277 4.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0294 5.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 -3.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4897 4.8912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1871 -4.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 -3.6438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4978 -5.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 -4.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4763 -5.3387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2690 -0.3886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8540 -0.3406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4473 0.1917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6402 1.1092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8046 0.3293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6910 0.9376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5267 1.7175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4772 2.3874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8840 1.8550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7664 3.5441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1731 3.0118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7860 2.5110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3793 3.0433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -1.6824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1556 3.7819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6444 4.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.0624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6459 5.3227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1594 5.9948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.3024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8883 6.2892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.4924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5804 -4.0541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2475 -3.1824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0837 -5.5939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7508 -4.7222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 31 1 0 0 0 0 3 24 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 23 1 0 0 0 0 6 16 1 0 0 0 0 6 19 1 0 0 0 0 6 24 1 0 0 0 0 7 21 1 0 0 0 0 7 24 1 0 0 0 0 7 52 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 25 2 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 26 2 0 0 0 0 22 51 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 25 26 1 0 0 0 0 26 53 1 0 0 0 0 27 29 1 0 0 0 0 27 54 1 0 0 0 0 28 30 2 0 0 0 0 28 55 1 0 0 0 0 29 31 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 M END $$$$ DR1477 Sertraline hydrochloride -OEChem-05042004232D 39 40 0 1 0 0 0 0 0999 V2000 3.0189 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.7661 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 7.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 4.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7510 6.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8850 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8850 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6170 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6170 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5109 3.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5109 6.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8850 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6170 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4170 4.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4170 5.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8850 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8850 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6170 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2140 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2744 4.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6729 3.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2879 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6729 6.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2744 5.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2879 7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5038 3.3454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5038 6.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3480 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1539 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9528 4.1671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9528 5.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1950 8.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3480 7.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 6.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1539 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 3.7661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 21 1 0 0 0 0 3 39 1 0 0 0 0 6 4 1 6 0 0 0 4 18 1 0 0 0 0 4 28 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 6 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 29 1 0 0 0 0 13 17 1 0 0 0 0 13 30 1 0 0 0 0 14 19 1 0 0 0 0 14 31 1 0 0 0 0 15 20 2 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 M END $$$$ DR1478 Sevoflurane -OEChem-05042004152D 15 14 0 0 0 0 0 0 0999 V2000 5.4641 1.5670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.2010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.2010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.3504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 10 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 5 11 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 M END $$$$ DR1479 Sibutramine -OEChem-05042004152D 45 46 0 1 0 0 0 0 0999 V2000 5.0000 -2.8660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.1340 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0000 2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.5140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6200 1.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 2.7540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3800 2.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3800 1.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6200 2.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 2.7540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 -0.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 0.0559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 0.8049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 -0.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 -0.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8800 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5369 2.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 3.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4631 3.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.2881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.9081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.6709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 -1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 -1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 4 7 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 29 1 0 0 0 0 11 17 1 0 0 0 0 11 30 1 0 0 0 0 12 18 2 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 2 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 M END $$$$ DR1481 Sildenafil citrate -OEChem-05042003562D 84 86 0 0 0 0 0 0 0999 V2000 4.0010 2.8446 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5010 3.7106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5010 1.9786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 4.8446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 0.3446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6663 10.0145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8983 10.8805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0323 12.3805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4342 8.8805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1663 12.6126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1663 8.8805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1663 10.8805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 2.3446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 1.3446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 1.8446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 3.3446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1434 1.5398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7270 2.3446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 1.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 0.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 3.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 0.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 2.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 4.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 3.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 4.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 4.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 2.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 2.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 1.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1434 3.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4541 4.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 1.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4326 4.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4541 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 5.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7432 5.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1663 10.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 6.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3003 10.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6663 11.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0323 11.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3003 9.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6663 11.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6675 3.3195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8705 3.3195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 0.7620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 1.4522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 2.9272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 2.2369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8705 0.3696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6675 0.3696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 1.3815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.5346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 0.3076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 2.2246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 5.4646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.5346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4335 4.7195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8403 4.1872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4531 3.6864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0464 4.2187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8648 0.3967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6467 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0434 0.7819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2531 6.4272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8546 5.7369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3326 5.0640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9359 5.8459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1539 5.4492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6412 5.8076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8681 6.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0212 6.8815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0882 10.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6897 10.2729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2489 11.9586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5586 12.3571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3563 9.4776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4353 11.1905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8973 9.1905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4763 13.1495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 13 1 0 0 0 0 1 23 1 0 0 0 0 4 28 1 0 0 0 0 4 38 1 0 0 0 0 5 35 2 0 0 0 0 6 40 1 0 0 0 0 6 81 1 0 0 0 0 7 44 1 0 0 0 0 7 82 1 0 0 0 0 8 44 2 0 0 0 0 9 45 1 0 0 0 0 9 83 1 0 0 0 0 10 46 1 0 0 0 0 10 84 1 0 0 0 0 11 45 2 0 0 0 0 12 46 2 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 14 24 1 0 0 0 0 15 30 1 0 0 0 0 15 35 1 0 0 0 0 15 61 1 0 0 0 0 16 30 2 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 17 32 1 0 0 0 0 17 37 1 0 0 0 0 18 33 2 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 27 1 0 0 0 0 25 58 1 0 0 0 0 26 29 2 0 0 0 0 26 59 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 29 60 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 34 36 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 36 39 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 38 41 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 39 73 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 40 44 1 0 0 0 0 41 74 1 0 0 0 0 41 75 1 0 0 0 0 41 76 1 0 0 0 0 42 45 1 0 0 0 0 42 77 1 0 0 0 0 42 78 1 0 0 0 0 43 46 1 0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 M END $$$$ DR1482 Silodosin -OEChem-05042004172D 67 69 0 1 0 0 0 0 0999 V2000 5.9641 4.8047 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.1708 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 6.5368 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.4528 -5.9475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8744 -3.6340 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 -0.3292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.3292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4580 -2.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8744 -2.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1851 -4.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1636 -4.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4743 -5.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9189 -3.2440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9189 -2.4145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4118 -1.7153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6234 -1.4576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5713 -4.6718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1645 -5.2042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 -1.7216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -2.4119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.6392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.1393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7774 -4.7034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1842 -4.1711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.6392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -0.8662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.0192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.2077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8604 -5.8286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4537 -6.3609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.5631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.2534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.2784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.5881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.9492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -5.0193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6454 -6.5368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.7908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.3608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.9808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 5.7534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 5.0631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 35 1 0 0 0 0 3 35 1 0 0 0 0 4 25 1 0 0 0 0 4 61 1 0 0 0 0 5 23 2 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 34 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 21 9 1 6 0 0 0 9 26 1 0 0 0 0 9 49 1 0 0 0 0 10 23 1 0 0 0 0 10 59 1 0 0 0 0 10 60 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 22 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 20 2 0 0 0 0 17 23 1 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 22 25 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 30 62 1 0 0 0 0 31 33 1 0 0 0 0 31 63 1 0 0 0 0 32 33 2 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 34 35 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 M END $$$$ DR1484 Simeprevir sodium -OEChem-05042004132D 99104 0 1 0 0 0 0 0999 V2000 3.9245 -1.6647 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.7241 1.7595 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5673 -0.5514 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 6.5369 -0.8987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1363 0.8365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8342 -2.1044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7509 -0.6798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0982 -2.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5663 -1.1044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5912 5.2206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1022 -3.1044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9093 -1.4911 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 9.7002 -2.6044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6363 3.4346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7241 3.3776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2361 -2.6044 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3701 -3.1044 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3698 -2.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8941 -1.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9682 -1.6044 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3701 -4.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9397 -1.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8342 -1.1044 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9682 -2.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2312 -0.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1737 -2.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6250 -0.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6363 -0.0295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2361 -4.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7002 -1.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1022 -4.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9682 -4.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8342 -3.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8342 -4.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6363 1.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5663 -3.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1363 2.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6363 1.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6363 3.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1363 2.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0948 2.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1294 4.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5670 3.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0878 4.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1363 2.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6394 5.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6751 3.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6751 2.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4841 3.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5912 5.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3977 3.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3796 4.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5201 -3.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5820 -1.5214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7593 -1.9964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6392 -3.4143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1912 -1.9491 0.0000 H 0 0 0 0 0 0 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1 12 1 0 0 0 0 1 22 1 0 0 0 0 2 46 1 0 0 0 0 2 49 1 0 0 0 0 4 19 2 0 0 0 0 29 5 1 1 0 0 0 5 36 1 0 0 0 0 6 24 2 0 0 0 0 9 31 2 0 0 0 0 10 45 1 0 0 0 0 10 51 1 0 0 0 0 11 16 1 0 0 0 0 11 24 1 0 0 0 0 11 57 1 0 0 0 0 12 19 1 0 0 0 0 13 31 1 0 0 0 0 13 34 1 0 0 0 0 13 37 1 0 0 0 0 14 40 1 0 0 0 0 14 41 2 0 0 0 0 15 46 2 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 6 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 54 1 1 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 58 1 1 0 0 0 21 30 2 0 0 0 0 21 59 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 22 60 1 0 0 0 0 23 28 1 0 0 0 0 23 31 1 0 0 0 0 23 61 1 6 0 0 0 25 29 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 27 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 29 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 70 1 0 0 0 0 30 32 1 0 0 0 0 30 71 1 0 0 0 0 32 33 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 33 35 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 34 35 1 0 0 0 0 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0 0 0 5.6260 1.5202 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8660 1.5548 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5321 2.0340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7320 3.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6144 0.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.0548 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8660 3.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4746 0.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5321 3.0756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6260 3.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3962 1.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4630 -0.9897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1340 3.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5913 -1.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5797 -2.4796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0000 -0.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4399 -2.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3117 -2.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4714 2.4741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1599 1.2050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 1.2448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5285 1.4140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0051 0.6349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3956 -0.0599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 2.1625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 1.4722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.6748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 4.1748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0839 -0.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6934 0.5904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0678 3.3877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6188 4.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 0.9949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9319 1.2186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7082 2.0664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0035 -0.6859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 4.0918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 3.8648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 3.0179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 -0.8946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9795 -1.5802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0464 -2.1634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0359 -3.4599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8329 -3.4691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -2.5278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6106 -1.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.9452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.5652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -0.9452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.3252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7008 -3.5895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 -1.9082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.7552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 -2.9821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 1 0 0 0 1 22 1 0 0 0 0 2 19 1 0 0 0 0 2 26 1 0 0 0 0 23 3 1 6 0 0 0 3 65 1 0 0 0 0 4 22 2 0 0 0 0 5 26 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 31 1 6 0 0 0 7 9 1 0 0 0 0 7 11 1 6 0 0 0 7 32 1 0 0 0 0 8 12 1 0 0 0 0 8 33 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 6 0 0 0 9 34 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 1 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 19 15 1 1 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 21 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 23 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 27 30 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 M END $$$$ DR1487 Siponimod -OEChem-05042004122D 72 75 0 0 0 0 0 0 0999 V2000 4.4641 4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 15.3491 -2.2929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4831 -0.7929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6171 -2.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3582 -3.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6511 -2.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4831 -1.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 2.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 2.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1089 -2.6703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 4.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 4.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1978 -3.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9571 -3.4193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8116 -1.4352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0522 -1.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -3.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -3.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 -5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 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0 0 0 0 0 0 0 0 0 0 0 0 11.4787 10.5369 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.4787 9.5369 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 21.3637 15.7810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3637 3.2440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4977 17.2810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4977 4.7440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2107 18.0739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2107 5.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 11.2869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 11.7869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 12.7869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 10.2869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4069 15.0739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4069 2.5369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0768 17.5739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0768 5.0369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7466 21.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7466 8.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7466 22.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8806 20.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7466 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1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 28 5 1 6 0 0 0 5110 1 0 0 0 0 6 33 2 0 0 0 0 7 34 2 0 0 0 0 8 40 2 0 0 0 0 44 9 1 1 0 0 0 9 53 1 0 0 0 0 10 41 2 0 0 0 0 49 11 1 6 0 0 0 11131 1 0 0 0 0 52 12 1 1 0 0 0 12 65 1 0 0 0 0 13 56 2 0 0 0 0 14 27 1 0 0 0 0 14 35 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 6 0 0 0 15 66 1 0 0 0 0 16 19 1 0 0 0 0 16 67 1 0 0 0 0 16 68 1 0 0 0 0 17 20 1 0 0 0 0 17 69 1 0 0 0 0 17 70 1 0 0 0 0 18 22 1 0 0 0 0 18 71 1 0 0 0 0 18 72 1 0 0 0 0 19 21 1 0 0 0 0 19 73 1 0 0 0 0 20 21 1 0 0 0 0 20 74 1 0 0 0 0 20 75 1 0 0 0 0 21 76 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 1 0 0 0 22 77 1 0 0 0 0 23 25 1 0 0 0 0 23 78 1 1 0 0 0 24 79 1 0 0 0 0 24 80 1 0 0 0 0 24 81 1 0 0 0 0 25 34 1 0 0 0 0 25 82 1 0 0 0 0 25 83 1 0 0 0 0 26 28 1 0 0 0 0 26 30 1 0 0 0 0 26 42 1 6 0 0 0 26 84 1 0 0 0 0 27 32 1 0 0 0 0 27 33 1 0 0 0 0 27 86 1 1 0 0 0 28 40 1 0 0 0 0 29 31 1 0 0 0 0 29 39 1 0 0 0 0 29 87 1 6 0 0 0 30 31 1 0 0 0 0 30 88 1 0 0 0 0 30 89 1 0 0 0 0 31 90 1 0 0 0 0 31 91 1 0 0 0 0 32 36 1 0 0 0 0 32 92 1 0 0 0 0 32 93 1 0 0 0 0 34 43 1 0 0 0 0 35 37 1 0 0 0 0 35 94 1 0 0 0 0 35 95 1 0 0 0 0 36 37 1 0 0 0 0 36 96 1 0 0 0 0 36 97 1 0 0 0 0 37 98 1 0 0 0 0 37 99 1 0 0 0 0 38102 1 0 0 0 0 38103 1 0 0 0 0 38104 1 0 0 0 0 39 44 1 0 0 0 0 39100 1 0 0 0 0 39101 1 0 0 0 0 40 41 1 0 0 0 0 42105 1 0 0 0 0 42106 1 0 0 0 0 42107 1 0 0 0 0 43 45 1 1 0 0 0 43 46 1 0 0 0 0 43108 1 0 0 0 0 44 47 1 0 0 0 0 44109 1 0 0 0 0 45111 1 0 0 0 0 45112 1 0 0 0 0 45113 1 0 0 0 0 46 48 2 0 0 0 0 46114 1 0 0 0 0 47 50 1 0 0 0 0 47 51 2 0 0 0 0 48 49 1 0 0 0 0 48 54 1 0 0 0 0 49 52 1 0 0 0 0 49118 1 0 0 0 0 50115 1 0 0 0 0 50116 1 0 0 0 0 50117 1 0 0 0 0 51 57 1 0 0 0 0 51119 1 0 0 0 0 52 56 1 0 0 0 0 52120 1 0 0 0 0 53121 1 0 0 0 0 53122 1 0 0 0 0 53123 1 0 0 0 0 54124 1 0 0 0 0 54125 1 0 0 0 0 54126 1 0 0 0 0 55 56 1 0 0 0 0 55 58 1 0 0 0 0 55 60 1 1 0 0 0 55127 1 0 0 0 0 57 61 2 0 0 0 0 57128 1 0 0 0 0 58 59 1 0 0 0 0 58129 1 0 0 0 0 58130 1 0 0 0 0 59 62 1 0 0 0 0 59 63 1 6 0 0 0 59132 1 0 0 0 0 60133 1 0 0 0 0 60134 1 0 0 0 0 60135 1 0 0 0 0 61 64 1 0 0 0 0 61136 1 0 0 0 0 62 64 2 0 0 0 0 62137 1 0 0 0 0 63138 1 0 0 0 0 63139 1 0 0 0 0 63140 1 0 0 0 0 64141 1 0 0 0 0 65142 1 0 0 0 0 65143 1 0 0 0 0 65144 1 0 0 0 0 M END $$$$ DR1490 Sitagliptin -OEChem-05042004102D 43 45 0 1 0 0 0 0 0999 V2000 12.8677 1.8417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.2278 3.1029 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.9666 2.4630 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8971 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.1029 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1029 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.6029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.1029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6065 -0.4076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.6029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1901 0.3971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6029 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 -0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6065 1.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9171 2.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 1.4797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 0.7895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.8721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.8721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -1.0778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -1.0778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.3721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.3721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.9129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.3721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.3721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.9129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.9129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.2929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 26 1 0 0 0 0 6 28 1 0 0 0 0 7 19 2 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 18 11 1 6 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 21 2 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 24 27 2 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 43 1 0 0 0 0 M END $$$$ DR1491 Sitaxentan -OEChem-05042004002D 44 47 0 0 0 0 0 0 0999 V2000 4.1756 -2.8173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0558 0.2300 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0727 2.6094 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.5875 -0.0804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5875 -1.6899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9093 1.6148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0776 0.4379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0339 0.0220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -0.4694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 -0.7482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 -1.0572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9093 -0.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0432 0.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9093 -1.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2637 1.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1772 1.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7753 0.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0432 1.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6413 -0.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6413 -1.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7753 -1.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0432 -1.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5946 1.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1712 -0.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0946 2.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -1.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -2.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -2.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4327 0.2225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8312 -0.4678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7753 0.7348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7753 -2.5052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7332 -1.3482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5063 -2.1952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3532 -2.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9780 1.8864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3086 -1.1630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6320 -1.2999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6320 -0.4704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8424 3.3837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -2.4529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 -3.3189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.1817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 8 2 0 0 0 0 2 10 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 25 1 0 0 0 0 4 19 1 0 0 0 0 4 24 1 0 0 0 0 5 20 1 0 0 0 0 5 24 1 0 0 0 0 6 18 2 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 10 26 1 0 0 0 0 10 38 1 0 0 0 0 11 28 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 16 2 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 25 2 0 0 0 0 23 37 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 42 1 0 0 0 0 29 43 1 0 0 0 0 29 44 1 0 0 0 0 M END $$$$ DR1492 Sodium acetate -OEChem-05042004152D 8 6 0 0 0 0 0 0 0999 V2000 4.5981 0.2500 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 5 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 M CHG 2 1 1 2 -1 M END $$$$ DR1494 Sodium oxybate -OEChem-05042004012D 15 13 0 0 0 0 0 0 0999 V2000 2.0000 0.2500 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 0 0 0 2 15 1 0 0 0 0 3 8 1 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 M CHG 2 1 1 3 -1 M END $$$$ DR1495 Sofosbuvir -OEChem-05042004132D 65 67 0 1 0 0 0 0 0999 V2000 5.5496 -0.9423 0.0000 P 0 0 1 0 0 0 0 0 0 0 0 0 9.9798 1.2132 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4107 1.5222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3075 -0.2378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1374 -0.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9518 3.1100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7406 -0.3545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3587 -1.5301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2198 6.1100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1876 -4.3874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7863 -3.3694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2198 3.1100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0858 4.6100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9619 -1.7514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0288 1.5222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7198 0.5712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2198 2.1100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7198 0.5712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6166 2.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1320 -0.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0858 3.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3537 3.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3537 4.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2198 5.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3686 -2.6649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3631 -2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7808 -3.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8271 -0.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0181 -0.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7226 -1.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5998 -5.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1045 -0.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -2.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0065 -6.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6052 -5.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4383 0.0188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6673 2.3915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1074 0.6682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1181 1.9668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9810 2.8328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1150 2.6957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9611 -0.8338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6892 -0.5096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0554 -0.8042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8168 3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6227 4.9200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8168 4.9200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3453 -1.6865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7520 -2.6001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2983 -3.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9797 -2.8342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4279 -2.1528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3476 -4.6301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0829 0.4431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2242 -2.1202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6029 -0.2158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7442 -2.7791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4401 -6.3622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2587 -6.6764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5729 -5.8578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6701 -4.4753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9886 -5.0271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5404 -5.7086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 -1.8269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 1 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 1 14 1 0 0 0 0 15 2 1 6 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 16 4 1 6 0 0 0 4 45 1 0 0 0 0 5 20 1 0 0 0 0 6 21 2 0 0 0 0 7 28 1 0 0 0 0 9 24 2 0 0 0 0 10 27 1 0 0 0 0 10 31 1 0 0 0 0 11 27 2 0 0 0 0 17 12 1 1 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 21 1 0 0 0 0 13 24 1 0 0 0 0 13 47 1 0 0 0 0 25 14 1 1 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 20 1 1 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 22 23 2 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 32 1 0 0 0 0 29 55 1 0 0 0 0 30 33 2 0 0 0 0 30 56 1 0 0 0 0 31 34 1 0 0 0 0 31 35 1 0 0 0 0 31 54 1 0 0 0 0 32 36 2 0 0 0 0 32 57 1 0 0 0 0 33 36 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 M END $$$$ DR1497 Solifenacin succinate -OEChem-05042004002D 67 70 0 1 0 0 0 0 0999 V2000 5.7998 4.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9338 2.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4326 9.4961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1025 9.9961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5666 10.9961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9685 8.4961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1404 3.3457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 4.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6404 4.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6659 3.6200 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0883 5.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9894 3.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9247 2.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1820 5.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4894 2.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9338 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 3.6200 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0678 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4418 3.5853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4418 5.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 4.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 5.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7005 9.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8345 9.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5666 9.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9685 9.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0914 4.6371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1740 3.2426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6600 5.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8372 6.1678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5351 3.2880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2677 4.1363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3416 2.4433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1843 2.0911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9115 5.7362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6283 4.8994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2110 2.1622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0351 2.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7387 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6784 5.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2798 5.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6003 6.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8032 6.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 2.9654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 6.2746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7988 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6047 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.7871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.4529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7988 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6047 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3020 9.0212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0991 9.0212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2331 10.4711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4360 10.4711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9695 9.8061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5655 9.6861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 6 0 0 0 1 16 1 0 0 0 0 2 16 2 0 0 0 0 3 34 1 0 0 0 0 3 66 1 0 0 0 0 4 35 1 0 0 0 0 4 67 1 0 0 0 0 5 34 2 0 0 0 0 6 35 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 15 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 1 0 0 0 17 48 1 0 0 0 0 18 20 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 21 1 0 0 0 0 19 23 2 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 53 1 0 0 0 0 24 28 1 0 0 0 0 24 54 1 0 0 0 0 25 29 1 0 0 0 0 25 55 1 0 0 0 0 26 30 2 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 29 31 2 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 35 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 M END $$$$ DR1499 Sonidegib phosphate -OEChem-05042004132D 77 78 0 1 0 0 0 0 0999 V2000 11.8681 8.6345 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.8681 4.3655 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 13.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7341 9.1345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0021 8.1345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3681 9.5005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7341 4.8655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0021 3.8655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3681 5.2315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3681 7.7685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3681 3.4995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 11.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0622 9.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 7.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0622 12.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3301 12.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0622 11.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 11.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9282 13.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 13.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0622 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0622 13.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 13.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2742 10.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6728 11.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7196 11.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1181 10.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2382 12.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4651 13.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6182 13.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7741 13.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9272 13.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1541 12.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7932 9.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7932 8.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5991 8.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7331 6.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7331 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9081 6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2881 4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7331 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1350 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3291 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2711 8.8245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4651 8.4445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6781 10.0375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2711 4.5555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4651 4.1755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6781 5.7685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 15 2 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 2 16 2 0 0 0 0 3 45 1 0 0 0 0 4 45 1 0 0 0 0 5 45 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 32 2 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 72 1 0 0 0 0 10 73 1 0 0 0 0 11 74 1 0 0 0 0 12 75 1 0 0 0 0 13 76 1 0 0 0 0 14 77 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 17 26 1 0 0 0 0 18 26 2 0 0 0 0 18 30 1 0 0 0 0 19 29 1 0 0 0 0 19 32 1 0 0 0 0 19 61 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 1 0 0 0 20 46 1 0 0 0 0 21 23 1 0 0 0 0 21 25 1 1 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 29 30 2 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 35 2 0 0 0 0 33 34 2 0 0 0 0 33 38 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 35 39 1 0 0 0 0 35 62 1 0 0 0 0 36 40 2 0 0 0 0 36 41 1 0 0 0 0 37 39 2 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 39 67 1 0 0 0 0 40 42 1 0 0 0 0 40 68 1 0 0 0 0 41 43 2 0 0 0 0 41 69 1 0 0 0 0 42 44 2 0 0 0 0 42 70 1 0 0 0 0 43 44 1 0 0 0 0 43 71 1 0 0 0 0 M END $$$$ DR1500 Sorafenib -OEChem-05042004002D 48 50 0 0 0 0 0 0 0999 V2000 2.0000 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 5.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 4.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 4.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 25 1 0 0 0 0 5 17 1 0 0 0 0 5 26 1 0 0 0 0 6 24 2 0 0 0 0 7 31 2 0 0 0 0 8 12 1 0 0 0 0 8 24 1 0 0 0 0 8 35 1 0 0 0 0 9 15 1 0 0 0 0 9 24 1 0 0 0 0 9 38 1 0 0 0 0 10 28 2 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 45 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 13 25 1 0 0 0 0 14 33 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 16 34 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 36 1 0 0 0 0 20 23 2 0 0 0 0 20 37 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 42 1 0 0 0 0 28 31 1 0 0 0 0 29 30 2 0 0 0 0 29 43 1 0 0 0 0 30 44 1 0 0 0 0 32 46 1 0 0 0 0 32 47 1 0 0 0 0 32 48 1 0 0 0 0 M END $$$$ DR1501 Sotalol -OEChem-05042004152D 38 38 0 1 0 0 0 0 0999 V2000 5.4641 3.3170 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 4.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 2.4510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1830 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7320 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -4.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -4.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.2800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 18 1 0 0 0 0 2 7 1 0 0 0 0 2 34 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 23 1 0 0 0 0 6 15 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 22 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 16 1 0 0 0 0 11 24 1 0 0 0 0 12 17 2 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 M END $$$$ DR1502 Sparteine -OEChem-05042004242D 43 46 0 1 0 0 0 0 0999 V2000 7.8349 -0.0363 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.7360 -0.1774 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.7861 0.1290 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0449 1.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0578 -0.6656 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0117 0.7838 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3083 2.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4765 0.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5650 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2048 -1.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2997 1.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8130 -0.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7293 -0.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1744 -2.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2871 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9839 -1.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5661 -0.6920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2649 1.9160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 -1.2005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2460 1.6009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6261 2.6099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6951 2.1695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0844 1.0196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4575 1.5170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1592 -1.2053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9817 -1.1958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5851 -1.6780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0803 -2.3042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8181 1.8842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0534 2.1131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4330 -0.3990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9235 0.2155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2189 -0.7969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9888 -1.0081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8523 -2.6074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6412 -2.4855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2470 1.9187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6707 1.3664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2858 -1.9635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5690 -1.2172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4420 0.5691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6382 -0.2048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 18 1 1 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 19 1 6 0 0 0 5 10 1 0 0 0 0 5 20 1 1 0 0 0 6 11 1 0 0 0 0 6 21 1 6 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 14 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 17 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 M END $$$$ DR1504 CCG-205124 -OEChem-05042003522D 29 28 0 0 0 0 0 0 0999 V2000 6.0010 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 1 19 1 0 0 0 0 2 9 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 10 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 M END $$$$ DR1505 KM-1406 -OEChem-05042003522D 40 39 0 0 0 0 0 0 0999 V2000 6.0010 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7987 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5957 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4617 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6647 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5307 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3278 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3322 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 1 27 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 2 28 1 0 0 0 0 3 13 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 4 14 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 M END $$$$ DR1507 Stiripentol -OEChem-05042004172D 35 36 0 1 0 0 0 0 0999 V2000 3.7320 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 0.1497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 -1.4597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3450 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0000 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.1181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.1919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 1.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 1.2480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 0.4010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -1.3310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -1.5580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -0.7110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0529 -1.0697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0529 -0.2403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 30 1 0 0 0 0 2 13 1 0 0 0 0 2 17 1 0 0 0 0 3 15 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 2 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 M END $$$$ DR1508 Sufentanil -OEChem-05042004092D 57 59 0 0 0 0 0 0 0999 V2000 2.3250 -3.8004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.1534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.7126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.1534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 0.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 0.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -0.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -0.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -2.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 3.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 1.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -3.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 4.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 1.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9430 -3.8004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 2.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -4.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -4.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4766 0.6797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5234 0.6797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 -0.7952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4766 -0.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5234 -0.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 -0.7952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 2.3654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 2.7640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2120 -2.2952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6106 -1.6050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 -1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5234 -2.3203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9750 3.4869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9750 4.2840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6900 0.7504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6900 3.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 3.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5369 5.0615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6900 5.2884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4631 4.4415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3100 0.7504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3100 3.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5326 -3.6088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1200 2.1534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9984 -5.2531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2696 -5.2531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 27 1 0 0 0 0 2 11 1 0 0 0 0 2 20 1 0 0 0 0 3 14 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 21 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 22 1 0 0 0 0 17 44 1 0 0 0 0 18 23 2 0 0 0 0 18 45 1 0 0 0 0 19 24 2 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 25 2 0 0 0 0 22 52 1 0 0 0 0 23 25 1 0 0 0 0 23 53 1 0 0 0 0 24 26 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 2 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 M END $$$$ DR1509 Sulfadiazine -OEChem-05042004152D 27 28 0 0 0 0 0 0 0999 V2000 3.0000 0.6550 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 1.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 3.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 -3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 4.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 1.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 4 14 1 0 0 0 0 4 20 1 0 0 0 0 5 11 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 14 1 0 0 0 0 6 15 2 0 0 0 0 7 14 2 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 10 13 2 0 0 0 0 10 19 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 16 17 2 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 M END $$$$ DR1510 J-005528 -OEChem-05042004182D 31 32 0 0 0 0 0 0 0999 V2000 3.0000 0.3470 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7796 1.4403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.3470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.3470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4487 2.1834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.6530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9706 2.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9487 3.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2274 3.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3554 3.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 1.6570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.8430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.8430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6423 3.9714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 3.9255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8126 3.0499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.4630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.4630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9218 3.7108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6076 4.5294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7890 4.2152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -3.9630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 -3.9630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 5 9 1 0 0 0 0 5 19 1 0 0 0 0 6 11 2 0 0 0 0 7 17 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 13 16 2 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 M END $$$$ DR1511 Sulfamethoxazole -OEChem-05042004182D 28 29 0 0 0 0 0 0 0999 V2000 3.0000 0.3470 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4487 2.1834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.3470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.3470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7796 1.4403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.6530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9706 2.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9487 3.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3554 3.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 1.6570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.8430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.8430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.4630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.4630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5098 3.2564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9218 3.7108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6076 4.5294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7890 4.2152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -3.9630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 -3.9630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 6 1 0 0 0 0 2 16 1 0 0 0 0 5 11 1 0 0 0 0 5 18 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 14 2 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 16 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 M END $$$$ DR1512 Sulfapyridine -OEChem-05042004182D 28 29 0 0 0 0 0 0 0999 V2000 3.0000 0.6550 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 3.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 1.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 -3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 4.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 4 10 1 0 0 0 0 4 18 1 0 0 0 0 5 10 1 0 0 0 0 5 17 2 0 0 0 0 6 11 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 9 13 2 0 0 0 0 9 20 1 0 0 0 0 10 14 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 M END $$$$ DR1513 Sulfasalazine -OEChem-05042004182D 42 44 0 0 0 0 0 0 0999 V2000 9.4651 -1.8100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9651 -2.6760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9651 -0.9440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 3.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 4.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -3.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -4.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -4.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -5.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -5.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 4 22 1 0 0 0 0 4 41 1 0 0 0 0 5 28 1 0 0 0 0 5 42 1 0 0 0 0 6 28 2 0 0 0 0 7 17 1 0 0 0 0 7 31 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 17 1 0 0 0 0 9 26 2 0 0 0 0 10 18 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 12 29 1 0 0 0 0 13 16 2 0 0 0 0 13 30 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 19 2 0 0 0 0 18 21 2 0 0 0 0 18 23 1 0 0 0 0 19 25 1 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 28 1 0 0 0 0 21 35 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 25 27 2 0 0 0 0 25 38 1 0 0 0 0 26 27 1 0 0 0 0 26 39 1 0 0 0 0 27 40 1 0 0 0 0 M END $$$$ DR1515 Sulfinpyrazone -OEChem-05042004182D 49 52 0 1 0 0 0 0 0999 V2000 8.3323 2.5694 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.5744 1.8649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4223 -0.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9255 3.4830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 0.1048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -0.4829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1622 1.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1622 1.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4712 0.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7445 1.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -1.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 0.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -1.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -1.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 -1.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3268 2.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 0.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -2.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -1.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 -2.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -3.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7335 1.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9146 3.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7281 1.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9091 3.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3158 2.2558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7746 0.9589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9209 2.4609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1927 2.1367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5736 1.1644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3018 1.4886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 1.0714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -1.6730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 -1.5972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0652 -1.6730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 0.5708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -3.2930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 -2.0978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0652 -3.2930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -1.0138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -4.1030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3691 1.0497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6624 3.8403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9802 0.8804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2735 3.6710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9324 2.1910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 11 1 0 0 0 0 1 18 1 0 0 0 0 2 9 2 0 0 0 0 3 10 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 19 1 0 0 0 0 14 35 1 0 0 0 0 15 20 1 0 0 0 0 15 36 1 0 0 0 0 16 21 2 0 0 0 0 16 37 1 0 0 0 0 17 22 2 0 0 0 0 17 38 1 0 0 0 0 18 25 2 0 0 0 0 18 26 1 0 0 0 0 19 23 2 0 0 0 0 19 39 1 0 0 0 0 20 24 2 0 0 0 0 20 40 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 29 2 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 M END $$$$ DR1517 Sumatriptan succinate -OEChem-05042004212D 55 55 0 0 0 0 0 0 0999 V2000 2.2690 2.1200 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7690 2.9860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 1.2540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7671 9.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0972 8.7361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6331 7.7361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2312 10.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6793 0.8153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2791 4.5320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 1.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6793 2.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9900 3.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9685 3.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2629 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2576 4.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6113 5.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4992 9.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3652 8.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6331 8.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2312 9.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9694 3.9949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3762 3.4626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9890 2.9618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5823 3.4941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 3.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8829 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8719 0.2259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5335 3.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 3.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3855 4.1315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8643 4.8661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1298 5.3449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0728 5.6904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1972 5.7378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1498 4.8622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 2.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 1.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8977 9.7110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1006 9.7110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9666 8.2611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7637 8.2611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2302 8.9261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6342 9.0461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 10 1 0 0 0 0 1 19 1 0 0 0 0 4 27 1 0 0 0 0 4 54 1 0 0 0 0 5 28 1 0 0 0 0 5 55 1 0 0 0 0 6 27 2 0 0 0 0 7 28 2 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 8 35 1 0 0 0 0 9 16 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 18 2 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 16 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 20 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 28 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 M END $$$$ DR1519 Sunitinib malate -OEChem-05042004242D 71 72 0 1 0 0 0 0 0999 V2000 0.0000 2.6200 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5992 6.0816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1279 1.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5886 10.6572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3206 11.6572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9905 12.1572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4546 13.1572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8566 10.6572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2029 6.1948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5754 2.9111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8843 4.9204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5443 0.8153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2361 4.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2418 4.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5325 5.4528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8335 3.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4423 3.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5547 5.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1807 5.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8956 7.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9065 5.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8550 3.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5443 2.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7433 5.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3552 3.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1279 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8511 6.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5660 7.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5886 11.6572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7226 12.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4546 12.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8566 11.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2993 4.8784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0577 5.1234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7880 6.2369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0295 5.9919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5096 2.2946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9475 5.4108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7059 5.6558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5147 7.6356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3476 6.8563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4409 3.8367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0749 4.3305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2808 5.6703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4342 5.8987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2058 5.0521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1020 2.4353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9211 2.7481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6083 3.5672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7369 0.2259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3112 6.3115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2668 7.1872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3911 7.1428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0260 7.4727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9816 8.3484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1060 8.3040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 3.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1255 11.3472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1211 12.6322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3240 12.6322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0517 10.3472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8576 11.9672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4536 11.8472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 21 2 0 0 0 0 3 28 2 0 0 0 0 35 4 1 1 0 0 0 4 69 1 0 0 0 0 5 37 1 0 0 0 0 5 70 1 0 0 0 0 6 38 1 0 0 0 0 6 71 1 0 0 0 0 7 37 2 0 0 0 0 8 38 2 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 43 1 0 0 0 0 11 18 1 0 0 0 0 11 21 1 0 0 0 0 11 49 1 0 0 0 0 12 26 1 0 0 0 0 12 28 1 0 0 0 0 12 56 1 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 13 21 1 0 0 0 0 14 16 2 0 0 0 0 14 25 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 22 1 0 0 0 0 17 27 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 29 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 30 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 22 23 2 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 24 26 2 0 0 0 0 24 31 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 32 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 33 2 0 0 0 0 31 63 1 0 0 0 0 32 34 2 0 0 0 0 32 64 1 0 0 0 0 33 34 1 0 0 0 0 34 65 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 66 1 0 0 0 0 36 38 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 M END $$$$ DR1520 Suprofen -OEChem-05042004182D 30 31 0 1 0 0 0 0 0999 V2000 5.5116 2.1470 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.9462 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7320 -0.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 3.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 2.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.7562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.7562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -2.9832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.7562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -1.9093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2419 3.9632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9329 4.3226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7974 2.8254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.7562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 18 1 0 0 0 0 2 13 1 0 0 0 0 2 30 1 0 0 0 0 3 13 2 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 19 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 7 20 1 0 0 0 0 8 12 2 0 0 0 0 8 21 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 27 1 0 0 0 0 17 18 2 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 M END $$$$ DR1521 Suvorexant -OEChem-05042004022D 55 59 0 1 0 0 0 0 0999 V2000 2.0000 2.4657 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.6610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0458 1.0952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3186 0.9657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 1.4657 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.5443 2.2704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0215 -0.3359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9628 -0.6733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0514 0.6636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3186 1.9657 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5367 2.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5618 2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5367 0.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5618 0.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2195 2.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2195 0.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 1.4657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2942 -0.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1952 -0.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4680 -1.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5427 -2.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2699 -1.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4437 -2.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.4657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.4657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7165 -2.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5746 0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0112 0.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8435 1.6359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0214 2.9758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2677 3.1478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5618 2.9867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9573 2.5046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2677 -0.2164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0214 -0.0443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9573 0.4268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5618 -0.0552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4885 1.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7781 2.6686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9505 2.9582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9094 -0.7597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8285 -2.1655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4900 -3.0780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.0857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3672 -2.0769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2042 -2.9385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0658 -3.1015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1943 0.0993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2204 1.5277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 17 1 0 0 0 0 2 22 1 0 0 0 0 3 16 2 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 6 17 2 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 8 31 2 0 0 0 0 9 32 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 1 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 24 1 0 0 0 0 20 23 2 0 0 0 0 20 45 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 23 25 1 0 0 0 0 23 28 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 29 2 0 0 0 0 26 48 1 0 0 0 0 27 30 2 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 M END $$$$ DR1523 Tacrine hydrochloride -OEChem-05042004032D 31 32 0 0 0 0 0 0 0999 V2000 2.7393 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 3.2158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 6.2158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8678 4.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9617 5.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8678 3.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 4.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9617 3.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 3.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 5.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 4.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 3.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4418 5.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4418 3.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 4.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 3.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4787 4.6306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0769 5.3204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3554 5.7295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5571 5.7203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0769 3.1113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4787 3.8011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5571 2.7114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3554 2.7022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 5.8705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7387 6.5258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6648 6.5258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 2.5612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7393 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 9 2 0 0 0 0 2 12 1 0 0 0 0 3 10 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 15 16 2 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 M END $$$$ DR1524 Tacrolimus -OEChem-05042004122D 126129 0 1 0 0 0 0 0999 V2000 7.6897 -2.9934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4627 -4.4461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3150 -3.7595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6897 -1.9934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3895 -0.6097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2349 4.7171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2124 -3.6057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9670 3.7171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9671 -2.3111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2608 2.5659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1216 -1.6096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1434 3.0457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9876 -1.1097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8237 -2.4934 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5675 -3.5091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8120 -3.5091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6897 -4.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5558 -2.4934 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9577 -2.9934 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0916 -2.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0916 -1.4934 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9168 -4.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3689 2.2171 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4218 -2.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3689 3.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2349 1.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2349 3.7171 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1009 3.2171 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1009 2.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1216 -0.6097 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2256 -0.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9876 -2.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3895 0.3903 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1216 0.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8536 -0.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5029 1.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5235 0.8903 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9876 0.8903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8536 0.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3292 0.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9577 -0.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5235 1.8903 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2556 -1.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2256 0.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0996 -5.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8164 2.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5235 -0.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5916 1.3727 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2102 -0.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0916 0.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8505 2.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3596 0.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6002 1.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1009 5.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9914 2.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 -1.7548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1770 -3.3956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2024 -3.3956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2906 -4.4949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0889 -4.4949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3562 -3.4683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4811 -2.3857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -3.0760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0916 -0.8734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3358 -4.6627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1333 -5.0271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4977 -4.2296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3689 1.5971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1568 3.7997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7583 3.1095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8364 1.2422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6334 1.2422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6980 4.0271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6379 2.9071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3130 1.6345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7115 2.3248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3855 -0.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 -0.8857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0136 -1.5760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8974 0.0347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9095 0.9729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5110 0.2826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6897 -1.3734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0657 -1.1923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4642 -0.5020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0279 2.1157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9035 0.8903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3861 1.3652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5891 1.3652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4642 0.2826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0657 0.9729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2677 -1.5303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4946 -0.6834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6477 -0.4564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0910 1.6406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6216 -5.6120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4945 -5.6951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5776 -4.8223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3243 2.9530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5544 3.1593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4378 -2.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7195 -3.4781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2224 -4.1964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9035 -0.1097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5235 -0.7297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1435 -0.1097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1829 1.8388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8116 -0.4818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6851 -0.4054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6087 0.4681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 0.0682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5039 3.4071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6696 1.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8227 0.8166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0496 -0.0303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0503 0.9559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7866 0.6508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4109 4.6802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6379 5.5271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7909 5.7541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1266 3.1712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2287 2.6083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6226 2.3968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7627 1.3322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 18 1 0 0 0 0 16 2 1 6 0 0 0 2 45 1 0 0 0 0 19 3 1 1 0 0 0 3 46 1 0 0 0 0 18 4 1 6 0 0 0 4 85 1 0 0 0 0 5 33 1 0 0 0 0 5 43 1 0 0 0 0 27 6 1 1 0 0 0 6 55 1 0 0 0 0 7 24 2 0 0 0 0 28 8 1 6 0 0 0 8114 1 0 0 0 0 9 32 2 0 0 0 0 42 10 1 6 0 0 0 10123 1 0 0 0 0 11 43 2 0 0 0 0 12 52 2 0 0 0 0 13 30 1 0 0 0 0 13 32 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 14 58 1 6 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 22 1 6 0 0 0 15 59 1 0 0 0 0 16 17 1 0 0 0 0 16 60 1 0 0 0 0 17 61 1 0 0 0 0 17 62 1 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 19 63 1 0 0 0 0 20 21 1 0 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 21 31 1 0 0 0 0 21 41 1 6 0 0 0 21 66 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 22 69 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 36 1 1 0 0 0 23 70 1 0 0 0 0 24 32 1 0 0 0 0 25 27 1 0 0 0 0 25 71 1 0 0 0 0 25 72 1 0 0 0 0 26 29 1 0 0 0 0 26 73 1 0 0 0 0 26 74 1 0 0 0 0 27 28 1 0 0 0 0 27 75 1 0 0 0 0 28 29 1 0 0 0 0 28 76 1 0 0 0 0 29 77 1 0 0 0 0 29 78 1 0 0 0 0 30 34 1 0 0 0 0 30 43 1 0 0 0 0 30 79 1 1 0 0 0 31 44 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 33 37 1 0 0 0 0 33 40 1 1 0 0 0 33 82 1 0 0 0 0 34 38 1 0 0 0 0 34 83 1 0 0 0 0 34 84 1 0 0 0 0 35 39 1 0 0 0 0 35 86 1 0 0 0 0 35 87 1 0 0 0 0 36 40 2 0 0 0 0 36 88 1 0 0 0 0 37 42 1 0 0 0 0 37 48 1 6 0 0 0 37 89 1 0 0 0 0 38 39 1 0 0 0 0 38 90 1 0 0 0 0 38 91 1 0 0 0 0 39 92 1 0 0 0 0 39 93 1 0 0 0 0 40 50 1 0 0 0 0 41 94 1 0 0 0 0 41 95 1 0 0 0 0 41 96 1 0 0 0 0 42 47 1 0 0 0 0 42 97 1 0 0 0 0 44 51 2 0 0 0 0 44 53 1 0 0 0 0 45 98 1 0 0 0 0 45 99 1 0 0 0 0 45100 1 0 0 0 0 46103 1 0 0 0 0 46104 1 0 0 0 0 46105 1 0 0 0 0 47 52 1 0 0 0 0 47101 1 0 0 0 0 47102 1 0 0 0 0 48106 1 0 0 0 0 48107 1 0 0 0 0 48108 1 0 0 0 0 49 51 1 0 0 0 0 49 52 1 0 0 0 0 49 54 1 1 0 0 0 49109 1 0 0 0 0 50110 1 0 0 0 0 50111 1 0 0 0 0 50112 1 0 0 0 0 51113 1 0 0 0 0 53115 1 0 0 0 0 53116 1 0 0 0 0 53117 1 0 0 0 0 54 56 1 0 0 0 0 54118 1 0 0 0 0 54119 1 0 0 0 0 55120 1 0 0 0 0 55121 1 0 0 0 0 55122 1 0 0 0 0 56 57 2 0 0 0 0 56124 1 0 0 0 0 57125 1 0 0 0 0 57126 1 0 0 0 0 M END $$$$ DR1525 Tadalafil -OEChem-05042003522D 48 53 0 1 0 0 0 0 0999 V2000 7.0213 -3.5696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2788 0.3005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7995 2.3735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7226 3.5696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9654 -0.8864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5124 0.2311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3618 -2.4134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6564 -1.8374 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2962 -0.1432 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6782 -2.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3181 -0.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0091 -1.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3413 -2.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0150 -1.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9808 -0.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6053 0.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6837 -1.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7086 -0.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3334 -2.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5834 1.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9361 1.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6994 -0.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0281 -3.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8924 1.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3191 -1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2451 2.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2233 2.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6947 3.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3875 -2.6438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9027 -0.0143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1524 -2.3739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9105 -2.6202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5113 0.8511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2319 -1.7124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0629 -0.9323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9983 0.5550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5313 -2.6667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3297 1.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5152 0.4698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5658 -3.5722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4412 -3.6215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4904 -2.7461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9056 -2.3327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8303 2.9628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3942 -0.7539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3147 3.3622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7597 3.9786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 15 2 0 0 0 0 3 24 1 0 0 0 0 3 29 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 18 1 0 0 0 0 6 34 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 6 0 0 0 9 11 1 0 0 0 0 9 16 1 1 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 14 18 1 0 0 0 0 14 19 2 0 0 0 0 15 17 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 22 2 0 0 0 0 19 25 1 0 0 0 0 19 38 1 0 0 0 0 20 24 1 0 0 0 0 20 37 1 0 0 0 0 21 26 2 0 0 0 0 21 39 1 0 0 0 0 22 27 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 28 2 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 28 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M END $$$$ DR1526 Tafenoquine -OEChem-05042003532D 61 63 0 1 0 0 0 0 0999 V2000 2.0000 2.5600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 3.9260 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.1940 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 0.0359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 0.0253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.4400 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 -2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 2.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 1.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0785 3.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 0.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -3.0226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.3323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -2.3574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -3.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -0.4031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -1.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -4.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -3.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 1.8929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6985 3.1018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0714 3.7146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4586 3.0874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 2.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 1.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0361 -0.0056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2663 0.8404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4203 1.0706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 33 1 0 0 0 0 3 33 1 0 0 0 0 4 19 1 0 0 0 0 4 25 1 0 0 0 0 5 21 1 0 0 0 0 5 27 1 0 0 0 0 6 23 1 0 0 0 0 6 32 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 37 1 0 0 0 0 8 15 1 0 0 0 0 8 23 2 0 0 0 0 9 17 1 0 0 0 0 9 50 1 0 0 0 0 9 51 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 17 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 2 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 28 2 0 0 0 0 26 29 2 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 30 1 0 0 0 0 28 56 1 0 0 0 0 29 31 1 0 0 0 0 29 33 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 M END $$$$ DR1527 Talinolol -OEChem-05042004262D 59 60 0 1 0 0 0 0 0999 V2000 7.1962 2.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0670 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0000 -5.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -5.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -4.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 3.4581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 3.4581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 6.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 5.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 3.8504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 4.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 6.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 6.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 5.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 6.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -2.9844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -3.6746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -5.0300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -6.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -6.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -6.4700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -5.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -3.8910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -3.6640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 -4.5110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.4844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.1747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 20 1 0 0 0 0 2 22 1 0 0 0 0 3 16 1 0 0 0 0 3 55 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 4 38 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 5 39 1 0 0 0 0 6 14 1 0 0 0 0 6 21 1 0 0 0 0 6 52 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 20 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 23 56 1 0 0 0 0 24 26 2 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 M END $$$$ DR1529 Tamoxifen citrate -OEChem-05042004032D 78 79 0 0 0 0 0 0 0999 V2000 10.5390 3.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 4.1195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 4.9855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.4855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 2.9855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 6.7176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.9855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 4.9855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8070 1.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5390 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 9.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5390 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 4.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4050 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8070 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7690 5.8515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4050 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8070 9.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5390 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2711 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4050 9.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9409 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8070 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4050 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1371 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2711 9.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0749 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9409 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7690 5.8515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1371 9.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0749 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8070 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9409 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2836 9.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8850 9.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 5.0681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 4.3778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3516 6.0636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6613 6.4621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9420 6.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 6.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1170 10.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 9.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4970 9.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2711 7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 9.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9409 8.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3439 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9420 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4609 3.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0624 3.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8850 1.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2836 2.2277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6740 7.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2711 10.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 7.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9409 5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4590 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6740 9.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1870 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8070 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4270 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2509 2.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6309 1.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 5.2955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.2955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5790 7.2545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 30 1 0 0 0 0 2 14 1 0 0 0 0 2 67 1 0 0 0 0 3 29 1 0 0 0 0 3 76 1 0 0 0 0 4 29 2 0 0 0 0 5 36 1 0 0 0 0 5 77 1 0 0 0 0 6 37 1 0 0 0 0 6 78 1 0 0 0 0 7 36 2 0 0 0 0 8 37 2 0 0 0 0 9 31 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 21 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 29 1 0 0 0 0 15 23 2 0 0 0 0 15 24 1 0 0 0 0 16 25 2 0 0 0 0 16 26 1 0 0 0 0 17 36 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 37 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 27 1 0 0 0 0 19 48 1 0 0 0 0 20 28 2 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 32 1 0 0 0 0 23 53 1 0 0 0 0 24 33 2 0 0 0 0 24 54 1 0 0 0 0 25 34 1 0 0 0 0 25 55 1 0 0 0 0 26 35 2 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 38 2 0 0 0 0 32 63 1 0 0 0 0 33 38 1 0 0 0 0 33 64 1 0 0 0 0 34 39 2 0 0 0 0 34 65 1 0 0 0 0 35 39 1 0 0 0 0 35 66 1 0 0 0 0 38 68 1 0 0 0 0 39 69 1 0 0 0 0 40 70 1 0 0 0 0 40 71 1 0 0 0 0 40 72 1 0 0 0 0 41 73 1 0 0 0 0 41 74 1 0 0 0 0 41 75 1 0 0 0 0 M END $$$$ DR1530 Tamsulosin -OEChem-05042003552D 56 57 0 1 0 0 0 0 0999 V2000 4.5981 4.5950 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 4.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 4.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -5.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -0.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -1.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -1.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -0.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 5.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 5.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.5581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -5.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -5.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -5.3681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -6.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -6.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 2 17 1 0 0 0 0 2 20 1 0 0 0 0 3 18 1 0 0 0 0 3 23 1 0 0 0 0 6 21 1 0 0 0 0 6 27 1 0 0 0 0 9 7 1 6 0 0 0 7 13 1 0 0 0 0 7 32 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 26 2 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 M END $$$$ DR1531 Tapentadol -OEChem-05042004312D 39 39 0 1 0 0 0 0 0999 V2000 2.0000 -2.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 0.8100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.7023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 1.2731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 39 1 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 6 0 0 0 3 7 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 6 0 0 0 4 17 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 9 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 14 1 0 0 0 0 10 29 1 0 0 0 0 11 15 2 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 M END $$$$ DR1532 Tasimelteon -OEChem-05042003512D 37 39 0 1 0 0 0 0 0999 V2000 6.9103 -3.4878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.6830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.6830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 0.1830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5981 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9103 -1.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4939 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9191 -0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7585 0.7819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1807 -0.0290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7057 0.7936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4477 -1.5690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6593 -1.3114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9548 -3.0977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9548 -2.2683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 3.0753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 3.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 4.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 16 2 0 0 0 0 3 8 1 0 0 0 0 3 16 1 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 19 1 6 0 0 0 5 6 1 0 0 0 0 5 8 1 6 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 14 2 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 15 2 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 M END $$$$ DR1533 ANA-756 -OEChem-05042004222D 52 56 0 0 0 0 0 0 0999 V2000 5.4641 1.3339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 1.2993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 2.8547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 -2.7593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 -4.1606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -3.5025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 -4.3685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 3.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 1.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9446 4.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7263 1.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 3.8089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 3.8089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.4165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 2.7263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.2487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.4416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5645 4.3757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9374 4.9885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3246 4.3613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.1439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 0.7740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2620 0.9977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0383 1.8455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7974 -3.4377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 12 2 0 0 0 0 3 17 1 0 0 0 0 4 15 1 0 0 0 0 4 17 2 0 0 0 0 5 7 1 0 0 0 0 5 30 2 0 0 0 0 6 8 2 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 52 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 15 20 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 25 1 0 0 0 0 18 22 1 0 0 0 0 18 38 1 0 0 0 0 19 23 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 30 1 0 0 0 0 27 29 1 0 0 0 0 27 48 1 0 0 0 0 28 31 1 0 0 0 0 28 49 1 0 0 0 0 29 31 2 0 0 0 0 29 50 1 0 0 0 0 31 51 1 0 0 0 0 M END $$$$ DR1534 Taurine -OEChem-05042003522D 14 13 0 0 0 0 0 0 0999 V2000 3.4030 -0.1270 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.6270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.7390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -0.9930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 0.8480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 0.8480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -0.6019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -0.6019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 0.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 2 14 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 M END $$$$ DR1535 Chenyltaurine -OEChem-05042004082D 79 82 0 1 0 0 0 0 0999 V2000 14.0317 3.8023 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9506 -4.1608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -4.1817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1212 0.7445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0102 4.0085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8255 4.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2379 2.8238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7640 2.4393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 -2.1294 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9288 -1.1294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0628 -2.6294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 -2.1294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2868 -2.6362 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 -0.8247 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2787 -3.6778 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 -0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 -1.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -3.6709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8750 -2.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 -1.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -4.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -2.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 -0.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1857 0.1259 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3433 -4.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 -1.6363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -2.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -3.6851 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1642 0.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5179 0.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4749 1.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4534 1.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7425 2.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0532 3.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 -2.9746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -3.0487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 -1.7044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7148 -0.6928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 -4.5278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 -0.1544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 -0.1544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 -0.5468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 -1.2370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6116 -3.3537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -3.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -2.7434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -2.0441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -1.2147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 -4.6746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -4.6715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 -1.6055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 -1.5901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 -0.1294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 0.4906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 -0.1294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3783 0.7152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -4.7035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -4.7004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -1.6410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 -1.0163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -1.6315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -2.0148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -2.7015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 -4.3051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1848 -0.2876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7780 0.2447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9578 -4.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9793 1.2842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1038 1.3316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0564 0.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.8696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4543 1.9023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8611 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3500 2.9008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7631 2.0259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3564 2.5582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0326 4.2157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4394 3.6834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2028 4.5978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 34 1 0 0 0 0 18 2 1 6 0 0 0 2 67 1 0 0 0 0 28 3 1 6 0 0 0 3 71 1 0 0 0 0 4 32 2 0 0 0 0 5 79 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 74 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 9 35 1 6 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 23 1 1 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 36 1 1 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 37 1 6 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 13 26 1 1 0 0 0 14 20 1 0 0 0 0 14 24 1 0 0 0 0 14 38 1 6 0 0 0 15 21 1 0 0 0 0 15 25 1 0 0 0 0 15 39 1 1 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 27 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 6 0 0 0 24 56 1 0 0 0 0 25 28 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 28 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 29 31 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 32 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 33 34 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 M END $$$$ DR1536 Tazarotene -OEChem-05042004182D 46 48 0 0 0 0 0 0 0999 V2000 12.4506 -2.7531 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6038 2.7877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3243 -0.2189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4506 -0.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3166 -1.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5845 -1.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9506 0.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9506 0.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3166 -2.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5845 -2.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6906 -0.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6906 -2.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7845 -1.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7845 -2.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9204 -0.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0564 -0.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1923 0.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1961 1.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3320 1.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4602 0.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 1.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 1.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9272 -1.3607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5286 -0.6705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4875 -0.1971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2606 0.6499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4136 0.4229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4875 0.4229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6406 0.6499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4136 -0.1971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5286 -2.8357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9272 -2.1454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6978 -0.0985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6978 -3.4077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2488 -2.5860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7342 1.5857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3344 2.4011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9221 -0.0235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2683 2.2678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4712 2.2709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 1.8359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 0.9898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 0.7596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 23 2 0 0 0 0 4 18 2 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 12 36 1 0 0 0 0 13 15 2 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 38 1 0 0 0 0 16 17 3 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 21 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 M END $$$$ DR1537 Tecovirimat -OEChem-05042003572D 42 46 0 1 0 0 0 0 0999 V2000 3.3521 -2.9812 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1274 -2.2740 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8345 -1.0493 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.8997 -1.3800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9911 2.0109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6641 -1.6871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1817 0.2448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2158 -0.0140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5605 0.0746 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9025 1.0143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5458 0.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1878 0.6666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9290 1.6325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7888 0.1578 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5300 1.1237 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1656 2.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2996 2.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9538 -0.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5372 1.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9570 -0.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9911 -1.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2840 -0.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7322 -2.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3180 -0.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7663 -2.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0592 -1.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0933 -2.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2698 -0.7242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1932 1.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0827 0.5581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7578 -0.3346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4078 -0.1544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7090 2.4536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0089 -0.6633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3100 1.9447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7620 2.6504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0641 3.5547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7774 0.4244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4444 0.0672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1707 -2.6431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8796 -0.3521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6059 -3.0624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 18 2 0 0 0 0 5 19 2 0 0 0 0 6 20 2 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 6 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 6 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 1 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 6 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 34 1 6 0 0 0 15 19 1 0 0 0 0 15 35 1 6 0 0 0 16 17 2 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 M END $$$$ DR1539 Tegafur -OEChem-05042004182D 23 24 0 1 0 0 0 0 0999 V2000 2.0000 1.7694 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -1.8184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2306 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9230 -1.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 -2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2845 -0.9491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 -1.2814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3566 -2.0705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6256 -2.8983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2969 -3.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1672 -3.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8385 -2.8983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 11 2 0 0 0 0 4 14 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 12 13 2 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 M END $$$$ DR1540 Tegafur-uracil -OEChem-05042003512D 35 36 0 1 0 0 0 0 0999 V2000 5.4641 5.1554 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0052 1.5677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.1554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.1554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.1554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.6554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 2.0777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.1554 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3871 1.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 4.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7486 2.4369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0771 2.1046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8207 1.3155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0897 0.4877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7610 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6314 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3026 0.4877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.3454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.9654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 1.4577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 3.8877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 4.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3291 3.8877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 15 2 0 0 0 0 4 18 2 0 0 0 0 5 19 2 0 0 0 0 6 20 2 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 31 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 32 1 0 0 0 0 10 19 1 0 0 0 0 10 21 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 16 17 2 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 M END $$$$ DR1541 Tegaserod -OEChem-05042003562D 45 46 0 0 0 0 0 0 0999 V2000 2.8660 -0.5681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -2.3728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6565 0.8058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0102 1.3439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6995 0.3934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2993 2.5007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2814 0.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3029 0.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9492 -0.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6350 1.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -1.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9277 -0.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 0.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9887 1.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8077 0.8016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0501 1.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7765 -0.0599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5341 -0.3075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4228 -0.5980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1805 -0.8456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1614 1.3397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4037 1.5873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6029 -2.9621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6139 -1.5681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0556 -0.6708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5344 0.0637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7999 0.5426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3069 0.6486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5961 1.8054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.6050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9060 2.6285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8853 2.9621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 22 1 0 0 0 0 2 11 1 0 0 0 0 2 15 1 0 0 0 0 2 31 1 0 0 0 0 3 12 1 0 0 0 0 3 21 2 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 4 40 1 0 0 0 0 5 20 2 0 0 0 0 6 21 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 12 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 16 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 17 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 15 2 0 0 0 0 13 20 1 0 0 0 0 14 18 2 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 19 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 M END $$$$ DR1542 Teicoplanin -OEChem-05042003582D 130140 0 1 0 0 0 0 0999 V2000 5.4468 -4.9734 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.5874 -2.9562 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0192 -2.6938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1673 -3.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5749 -1.4830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0149 0.5032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6083 -3.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 3.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4526 3.9767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5961 -1.9933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1891 0.5033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4098 1.4004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0444 3.2890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.9767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8878 -4.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3751 -0.0134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9096 0.4967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7423 2.4867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0493 4.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5865 -0.4967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1673 -0.9933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7481 -0.4967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3288 -0.9933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9096 -0.4967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0110 1.2677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7263 -0.9933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3070 -0.4967 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7263 -1.9867 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8878 -0.9933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3070 0.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4468 -0.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7263 0.9933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -0.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7263 1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5865 2.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4468 1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0276 -0.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4686 -0.4967 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5865 -2.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4468 0.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8878 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0493 -0.9933 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1673 0.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6083 -0.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0493 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 2.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4686 0.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1891 -0.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5865 3.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1673 1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0276 -2.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7481 -2.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5865 -3.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4468 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1891 -2.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0276 -3.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6856 0.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7481 -3.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7263 3.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 -3.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8878 -3.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4468 -3.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 -2.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3288 0.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0493 0.9933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.9096 0.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6083 0.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3288 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1891 -3.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4686 -3.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3288 1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0493 1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4686 -2.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3288 -3.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6083 1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4686 2.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1891 2.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1891 3.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9096 2.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0493 3.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9096 3.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9902 -1.4183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 -1.3467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1274 -2.1471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8878 -0.1433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0594 -0.1702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5512 0.3986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1599 -1.6133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7253 -0.0844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9099 0.6833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7855 -1.4183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7481 0.1233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7042 0.6833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2614 -2.5693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6599 -1.8790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8662 -1.3026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.1733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7042 2.2967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4906 -2.1733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2850 -2.1733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0496 -3.7867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4468 -1.3667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4465 -0.8067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1796 -3.2926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7263 4.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8440 -2.1733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8658 0.6833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4806 1.4388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0714 0.6833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3288 -1.3667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7260 -3.7867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3288 -4.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4686 3.1033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8440 3.7933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4526 4.5967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6522 2.1733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4465 2.1733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0046 1.2253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1618 1.8691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6124 1.1169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.5967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4248 -5.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4465 3.7867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7423 3.1067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5863 5.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 66 1 0 0 0 0 2 77 1 0 0 0 0 30 3 1 1 0 0 0 3109 1 0 0 0 0 4 59 1 0 0 0 0 4 64 1 0 0 0 0 5 33 2 0 0 0 0 6 35 2 0 0 0 0 7 39 2 0 0 0 0 8 61 1 0 0 0 0 8 74 1 0 0 0 0 9 48 1 0 0 0 0 9119 1 0 0 0 0 10 51 1 0 0 0 0 10120 1 0 0 0 0 11 46 2 0 0 0 0 12 50 2 0 0 0 0 13 60 1 0 0 0 0 13123 1 0 0 0 0 14 75 1 0 0 0 0 14 82 1 0 0 0 0 15 62 1 0 0 0 0 15126 1 0 0 0 0 16 65 1 0 0 0 0 16127 1 0 0 0 0 17 60 2 0 0 0 0 18 70 2 0 0 0 0 19 79 1 0 0 0 0 19129 1 0 0 0 0 20 84 1 0 0 0 0 20130 1 0 0 0 0 21 28 1 0 0 0 0 21 33 1 0 0 0 0 21 90 1 0 0 0 0 22 29 1 0 0 0 0 22 39 1 0 0 0 0 22 92 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 23 95 1 0 0 0 0 24 31 1 0 0 0 0 24 46 1 0 0 0 0 24 97 1 0 0 0 0 25 40 1 0 0 0 0 25 50 1 0 0 0 0 25101 1 0 0 0 0 26 44 1 0 0 0 0 26 70 1 0 0 0 0 26108 1 0 0 0 0 69 27 1 1 0 0 0 27124 1 0 0 0 0 27125 1 0 0 0 0 28 30 1 0 0 0 0 28 35 1 0 0 0 0 28 86 1 6 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 29 87 1 6 0 0 0 30 41 1 0 0 0 0 30 88 1 0 0 0 0 31 39 1 0 0 0 0 31 43 1 0 0 0 0 31 89 1 1 0 0 0 32 42 2 0 0 0 0 32 45 1 0 0 0 0 34 36 1 0 0 0 0 34 60 1 1 0 0 0 34 91 1 0 0 0 0 36 37 2 0 0 0 0 36 52 1 0 0 0 0 37 38 1 0 0 0 0 37 51 1 0 0 0 0 38 42 1 0 0 0 0 38 48 2 0 0 0 0 40 46 1 0 0 0 0 40 49 1 0 0 0 0 40 93 1 1 0 0 0 41 56 2 0 0 0 0 41 57 1 0 0 0 0 42 94 1 0 0 0 0 43 54 1 0 0 0 0 43 55 2 0 0 0 0 44 47 1 0 0 0 0 44 50 1 0 0 0 0 44 96 1 1 0 0 0 45 53 2 0 0 0 0 45 98 1 0 0 0 0 47 58 1 0 0 0 0 47 99 1 0 0 0 0 47100 1 0 0 0 0 48 53 1 0 0 0 0 49 68 1 0 0 0 0 49 71 2 0 0 0 0 51 63 2 0 0 0 0 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0 0 0 5.0478 3.6110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0687 -3.4774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0687 -1.7454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1208 0.7579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5687 -2.6114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5687 -2.6114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4005 4.1463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5687 -0.8793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5687 -0.8793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 -1.2454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5298 -2.2454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4809 -0.9363 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5836 -0.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 -2.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4809 -2.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7899 0.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0687 -1.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5687 -2.6114 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0687 -3.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4298 1.7089 0.0000 C 0 0 1 0 0 0 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0 0 0 0 0 0 0 0 0 0 11.7028 -1.1145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 -1.1242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8330 -1.8587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5675 -1.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9687 0.0935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3901 2.8391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.0735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 2.7325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.3295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 2.7325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7405 3.1237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9043 0.7121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3256 3.4578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4075 2.2520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4756 -0.5996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 1 69 1 0 0 0 0 2 39 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 16 1 0 0 0 0 5 20 1 0 0 0 0 5 25 1 0 0 0 0 6 16 2 0 0 0 0 6 21 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 10 17 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 18 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 44 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 45 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 29 2 0 0 0 0 21 30 2 0 0 0 0 22 27 1 0 0 0 0 22 51 1 0 0 0 0 23 28 2 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 26 31 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 29 32 1 0 0 0 0 29 61 1 0 0 0 0 30 33 1 0 0 0 0 30 62 1 0 0 0 0 31 34 1 0 0 0 0 31 35 2 0 0 0 0 32 33 2 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 34 36 2 0 0 0 0 34 39 1 0 0 0 0 35 37 1 0 0 0 0 35 65 1 0 0 0 0 36 38 1 0 0 0 0 36 66 1 0 0 0 0 37 38 2 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 M END $$$$ DR1546 Temafloxacin -OEChem-05042004222D 48 51 0 1 0 0 0 0 0999 V2000 4.6000 2.5242 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 0.4758 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.8718 -0.5308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 0.4692 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7320 0.9725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6038 -0.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7398 -1.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3701 0.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3701 2.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3322 0.1571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1287 1.4490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3317 1.4459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8181 -1.1059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2140 -0.4141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3430 -1.5040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1401 -1.5009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3361 -0.8429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 1.5040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 1.2738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 0.4277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3773 -0.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3773 3.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5331 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5331 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7272 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5331 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2651 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 25 1 0 0 0 0 3 30 1 0 0 0 0 4 21 2 0 0 0 0 5 27 1 0 0 0 0 5 48 1 0 0 0 0 6 27 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 38 1 0 0 0 0 9 17 1 0 0 0 0 9 22 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 2 0 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 23 27 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 26 45 1 0 0 0 0 28 30 2 0 0 0 0 28 46 1 0 0 0 0 29 30 1 0 0 0 0 29 47 1 0 0 0 0 M END $$$$ DR1547 Temazepam -OEChem-05042004182D 34 36 0 1 0 0 0 0 0999 V2000 8.1647 0.0492 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.9749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1204 -2.6577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7188 -2.0984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 -0.0740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5006 -1.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5006 -0.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7188 0.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 -0.9749 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7439 -1.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9413 1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3946 0.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3946 -2.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9413 -3.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3006 -0.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3006 -1.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8969 1.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2083 1.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1194 2.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4308 2.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3864 3.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9801 -0.4500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3874 0.6797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3874 -2.6296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3369 -3.2113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0793 -3.6778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5458 -2.9354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8364 -1.8078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3514 0.9965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6158 1.6209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7119 2.5759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9763 3.2003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5243 3.6778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 9 1 0 0 0 0 2 33 1 0 0 0 0 3 10 2 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 15 2 0 0 0 0 12 23 1 0 0 0 0 13 16 2 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 16 28 1 0 0 0 0 17 19 1 0 0 0 0 17 29 1 0 0 0 0 18 20 2 0 0 0 0 18 30 1 0 0 0 0 19 21 2 0 0 0 0 19 31 1 0 0 0 0 20 21 1 0 0 0 0 20 32 1 0 0 0 0 21 34 1 0 0 0 0 M END $$$$ DR1548 Temsirolimus -OEChem-05042004272D 160163 0 1 0 0 0 0 0999 V2000 5.1177 2.1427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8500 3.1424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0811 -0.7237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5434 -4.2627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6916 -3.5947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1179 3.1427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2055 -2.2547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2526 -1.9739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0194 -1.8230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8113 -2.2627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1186 6.1427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4844 5.5089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6377 -4.2779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.0556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9410 -2.3800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1511 -4.2627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8113 -1.2627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8492 0.1425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9834 0.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7154 0.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8491 -0.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9836 1.6425 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8498 2.1424 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7156 1.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3491 -1.7238 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2151 -1.2237 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3491 -2.7237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3491 -0.7237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9453 -0.7627 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9840 3.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5512 -3.2447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.6774 -3.7627 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9842 4.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0793 -1.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2516 1.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3831 -0.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9453 0.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4329 -3.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5434 -5.2627 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.4289 -4.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8113 0.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6774 -0.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6774 0.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5171 -0.4825 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6774 -2.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6774 -5.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8113 -2.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1880 -2.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9845 5.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9842 4.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9842 4.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8113 -5.2627 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2583 0.4834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0171 -1.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9453 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20.2526 -10.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7622 11.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7622 9.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7526 -9.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7526 -11.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 7.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5205 -7.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7263 5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7885 -5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3244 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1904 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 15.2500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 22.8506 -15.2500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.1282 10.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3865 -10.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4583 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0564 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5923 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9224 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 13.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.9846 -13.7500 0.0000 C 0 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7.7991 16.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9522 16.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.4067 -16.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.2536 -16.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.0267 -15.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 12.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5816 -12.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1272 12.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.3876 -12.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 15.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7828 -15.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1272 10.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.3876 -10.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 10.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.9846 -10.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6651 10.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8496 -10.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5176 9.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9162 8.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9971 -9.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5986 -8.6674 0.0000 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0 0 0 4.2690 -0.0550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 -3.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.4450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 1.9450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 1.4450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 1.4450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2250 -3.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0171 -4.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2170 -4.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1191 -4.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0450 1.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1510 3.5143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4651 -3.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8713 -5.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -4.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1471 4.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9539 5.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6412 6.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6412 6.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -3.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -6.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3140 -0.5545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6440 -1.8997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -2.2450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2111 0.5368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5938 -0.0171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0018 2.3757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.0650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8678 1.0143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 -2.7457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5576 -4.4003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2496 1.3666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6567 2.0532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.3650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.9350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4124 3.9350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.5650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2817 -5.9356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -6.3504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5442 4.9158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -5.1750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0037 6.5580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2748 6.5513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8872 -3.5919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 -3.3650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5072 -2.5181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4231 -5.5181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -6.3650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0431 -6.5919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 1 44 1 0 0 0 0 17 2 1 1 0 0 0 23 2 1 1 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 28 1 0 0 0 0 5 26 1 0 0 0 0 5 36 1 0 0 0 0 6 22 2 0 0 0 0 25 7 1 6 0 0 0 7 65 1 0 0 0 0 8 33 1 0 0 0 0 8 36 1 0 0 0 0 27 9 1 1 0 0 0 9 66 1 0 0 0 0 10 31 1 0 0 0 0 10 39 1 0 0 0 0 11 32 1 0 0 0 0 11 39 1 0 0 0 0 12 37 1 0 0 0 0 12 45 1 0 0 0 0 13 38 1 0 0 0 0 13 46 1 0 0 0 0 14 40 1 0 0 0 0 14 70 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 15 47 1 6 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 16 48 1 1 0 0 0 17 19 1 0 0 0 0 17 49 1 0 0 0 0 18 20 1 0 0 0 0 18 24 1 6 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 29 2 0 0 0 0 20 30 2 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 23 25 1 0 0 0 0 23 53 1 0 0 0 0 24 34 2 0 0 0 0 24 35 1 0 0 0 0 25 27 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 55 1 1 0 0 0 27 56 1 0 0 0 0 28 33 1 0 0 0 0 28 57 1 6 0 0 0 29 31 1 0 0 0 0 29 58 1 0 0 0 0 30 32 1 0 0 0 0 30 59 1 0 0 0 0 31 32 2 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 38 1 0 0 0 0 34 62 1 0 0 0 0 35 37 2 0 0 0 0 35 63 1 0 0 0 0 36 41 1 0 0 0 0 36 64 1 1 0 0 0 37 40 1 0 0 0 0 38 40 2 0 0 0 0 39 67 1 0 0 0 0 39 68 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 42 69 1 0 0 0 0 43 44 2 0 0 0 0 43 71 1 0 0 0 0 44 72 1 0 0 0 0 45 73 1 0 0 0 0 45 74 1 0 0 0 0 45 75 1 0 0 0 0 46 76 1 0 0 0 0 46 77 1 0 0 0 0 46 78 1 0 0 0 0 M END $$$$ DR1552 Tenofovir alafenamide -OEChem-05042004312D 62 64 0 1 0 0 0 0 0999 V2000 7.5673 -0.6471 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 6.2781 0.5096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5178 -0.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6168 -0.9578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8529 -4.0368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4993 -3.4987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 2.6169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8779 -1.5976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 4.2263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.9216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.4216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 1.4601 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9889 1.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 0.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2101 -2.3420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6353 2.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2316 -2.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 3.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5208 -3.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2621 -1.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1636 -4.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0559 -1.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2126 -0.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4957 -5.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1421 -5.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8002 -2.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9569 -1.3615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7507 -2.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5534 0.9987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 1.5790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 1.0467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8704 0.3907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2772 0.9230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8168 -2.4698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4846 -1.7255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0968 1.7904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0494 2.6659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1738 2.6185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3594 -1.5291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6249 -2.0079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1037 -2.7424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 3.4216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5569 -4.8594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4666 -2.1754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3405 -0.0870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0343 -5.3175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0817 -6.1931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9572 -6.1457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0142 -5.8002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7488 -5.3214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2699 -4.5868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.6116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 5.7316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 5.7316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6723 -3.2573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5462 -1.1689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2122 -2.7541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 8 1 6 0 0 0 1 15 1 0 0 0 0 13 2 1 1 0 0 0 2 15 1 0 0 0 0 3 23 1 0 0 0 0 5 22 1 0 0 0 0 5 24 1 0 0 0 0 6 22 2 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 16 8 1 6 0 0 0 8 40 1 0 0 0 0 9 20 2 0 0 0 0 9 21 1 0 0 0 0 10 18 2 0 0 0 0 10 30 1 0 0 0 0 11 25 1 0 0 0 0 11 30 2 0 0 0 0 12 25 1 0 0 0 0 12 58 1 0 0 0 0 12 59 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 16 39 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 25 2 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 24 48 1 0 0 0 0 26 31 1 0 0 0 0 26 49 1 0 0 0 0 27 32 2 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 31 33 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 M END $$$$ DR1553 Tenofovir disoproxil -OEChem-05042004192D 65 66 0 1 0 0 0 0 0999 V2000 7.5673 -0.9790 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 0.1777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8779 -1.9295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5178 -0.6683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6168 -1.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1671 -3.0863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6745 0.6208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4563 -4.2430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8313 1.9100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8134 -2.5482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1364 2.2672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 2.2850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 3.8945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.0897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 1.1283 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9889 1.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 1.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 -0.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 3.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8564 -2.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7240 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4348 -4.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0375 2.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1456 -3.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8808 1.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7454 -5.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1026 -3.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9880 3.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2932 3.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5534 0.6668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 1.2471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 0.7148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0968 1.4585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0494 2.3340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1738 2.2866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8704 0.0589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2772 0.5912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 3.0897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.2797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4702 -2.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8770 -1.5161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6367 0.9240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1044 0.3307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 5.3997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 5.3997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0207 -4.9107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4990 2.4744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1561 -5.5923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9380 -5.9891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3348 -5.2071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5641 -4.1190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5167 -3.2434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6411 -3.2908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1806 2.6098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5773 3.3918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7954 3.7885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7072 4.0178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8317 3.9704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8791 3.0949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 1 21 1 0 0 0 0 17 2 1 1 0 0 0 2 21 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 6 26 1 0 0 0 0 6 30 1 0 0 0 0 7 27 1 0 0 0 0 7 31 1 0 0 0 0 8 28 1 0 0 0 0 8 30 1 0 0 0 0 9 29 1 0 0 0 0 9 31 1 0 0 0 0 10 30 2 0 0 0 0 11 31 2 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 12 22 1 0 0 0 0 13 22 2 0 0 0 0 13 23 1 0 0 0 0 14 20 2 0 0 0 0 14 25 1 0 0 0 0 15 24 1 0 0 0 0 15 25 2 0 0 0 0 16 24 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 23 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 32 1 0 0 0 0 28 33 1 0 0 0 0 28 52 1 0 0 0 0 29 34 1 0 0 0 0 29 35 1 0 0 0 0 29 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 M END $$$$ DR1554 Tenofovir disoproxil fumarate -OEChem-05042004242D 77 77 0 1 0 0 0 0 0999 V2000 6.1042 5.0101 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.8150 6.1668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4149 4.0595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0547 5.3207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1537 4.6994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7040 2.9028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2115 6.6099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9932 1.7461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3682 7.8991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3504 3.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6734 8.2562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3921 14.8877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7222 14.3877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2581 13.3877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8562 15.8877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2152 8.2741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2152 9.8835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 8.0788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 9.5788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 11.0788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5044 7.1173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5259 7.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1722 7.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 8.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7935 5.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7988 9.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 9.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 10.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 8.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3934 3.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2609 6.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9717 1.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5744 8.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6825 2.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4177 7.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2824 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6396 2.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5249 9.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8301 9.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1241 14.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9901 14.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2581 14.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8562 14.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0903 6.6558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9120 7.2362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5053 6.7039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6337 7.4476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5863 8.3231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7108 8.2757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4074 6.0479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8141 6.5802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4188 9.0788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 8.2688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0072 3.9407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4139 4.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1736 6.9130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6413 6.3198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 11.3888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9399 11.3888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5576 1.0784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0359 8.4635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6930 0.3967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4750 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8717 0.7819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1010 1.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0536 2.7456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1781 2.6982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7176 8.5989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1143 9.3808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3323 9.7776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2442 10.0069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3686 9.9595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4161 9.0839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1241 15.5077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9901 13.7677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8551 14.5777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2591 14.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 1 25 1 0 0 0 0 21 2 1 1 0 0 0 2 25 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 6 30 1 0 0 0 0 6 34 1 0 0 0 0 7 31 1 0 0 0 0 7 35 1 0 0 0 0 8 32 1 0 0 0 0 8 34 1 0 0 0 0 9 33 1 0 0 0 0 9 35 1 0 0 0 0 10 34 2 0 0 0 0 11 35 2 0 0 0 0 12 42 1 0 0 0 0 12 76 1 0 0 0 0 13 43 1 0 0 0 0 13 77 1 0 0 0 0 14 42 2 0 0 0 0 15 43 2 0 0 0 0 16 22 1 0 0 0 0 16 24 1 0 0 0 0 16 26 1 0 0 0 0 17 26 2 0 0 0 0 17 27 1 0 0 0 0 18 24 2 0 0 0 0 18 29 1 0 0 0 0 19 28 1 0 0 0 0 19 29 2 0 0 0 0 20 28 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 27 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 28 2 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 36 1 0 0 0 0 32 37 1 0 0 0 0 32 60 1 0 0 0 0 33 38 1 0 0 0 0 33 39 1 0 0 0 0 33 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 39 73 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 40 74 1 0 0 0 0 41 43 1 0 0 0 0 41 75 1 0 0 0 0 M END $$$$ DR1555 Tenoxicam -OEChem-05042004192D 33 35 0 1 0 0 0 0 0999 V2000 6.3301 -2.0670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -0.2623 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -2.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -2.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5670 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 0.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -1.8717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 -1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3350 -2.4610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -1.5300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -2.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3460 -1.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 5 13 1 0 0 0 0 5 29 1 0 0 0 0 6 16 2 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 8 28 1 0 0 0 0 9 18 1 0 0 0 0 9 21 2 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 14 17 2 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 17 27 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 30 1 0 0 0 0 20 22 2 0 0 0 0 20 31 1 0 0 0 0 21 22 1 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 M END $$$$ DR1557 Terbinafine hydrochloride -OEChem-05042004162D 49 49 0 1 0 0 0 0 0999 V2000 10.9530 4.5265 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 5.4030 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.7331 5.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 6.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 7.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 8.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 1.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 4.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 7.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4931 6.8683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 8.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 5.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 8.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4931 8.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 0.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 2.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 3.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3991 7.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3991 8.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 1.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 2.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 2.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9451 5.3204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3437 6.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0791 3.8204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4776 4.5106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 7.0930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4859 6.2483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3110 6.4399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 6.2130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6910 5.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 9.5230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 8.7130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4859 9.5576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 1.4399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.5930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 0.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2130 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4399 0.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4399 2.5790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5930 2.8059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 1.9590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.2130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9349 7.0701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9349 8.7358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 2.5930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9530 4.5265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 49 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 14 2 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 21 1 0 0 0 0 8 18 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 13 1 0 0 0 0 9 28 1 0 0 0 0 10 19 1 0 0 0 0 10 29 1 0 0 0 0 11 13 2 0 0 0 0 11 33 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 34 1 0 0 0 0 14 20 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 22 2 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 23 3 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 M END $$$$ DR1558 Terfenadine -OEChem-05042004182D 76 79 0 1 0 0 0 0 0999 V2000 4.1350 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6350 3.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6350 4.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0010 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6350 3.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6350 4.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1350 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3250 2.5970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3250 5.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9450 2.5970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9450 5.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 7.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7550 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -7.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0230 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 -5.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 -6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0230 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -5.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 49 1 0 0 0 0 2 19 1 0 0 0 0 2 65 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 36 1 0 0 0 0 5 8 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 9 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 13 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 19 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 20 1 0 0 0 0 15 52 1 0 0 0 0 16 21 1 0 0 0 0 16 53 1 0 0 0 0 17 22 2 0 0 0 0 17 54 1 0 0 0 0 18 23 2 0 0 0 0 18 55 1 0 0 0 0 19 24 1 0 0 0 0 19 56 1 0 0 0 0 20 25 2 0 0 0 0 20 57 1 0 0 0 0 21 26 2 0 0 0 0 21 58 1 0 0 0 0 22 25 1 0 0 0 0 22 59 1 0 0 0 0 23 26 1 0 0 0 0 23 60 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 27 28 1 0 0 0 0 27 33 1 0 0 0 0 27 34 1 0 0 0 0 27 35 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 29 31 1 0 0 0 0 29 63 1 0 0 0 0 30 32 2 0 0 0 0 30 64 1 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 M END $$$$ DR1559 ZK-31224 -OEChem-05042004112D 53 56 0 1 0 0 0 0 0999 V2000 5.4641 2.6286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2719 0.6217 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.6038 1.1253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2599 -3.5685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.6219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3898 -0.9198 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2558 -0.4198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4798 -0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4718 0.6286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1219 -0.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3739 1.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3898 -1.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2558 -2.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1219 -1.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2719 -3.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1436 1.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4798 -2.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7398 -2.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3739 -3.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4718 -3.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 2.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7282 3.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 2.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 4.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6570 -1.3505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9952 -0.0005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8682 -0.3116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2753 -0.9983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4706 1.2486 0.0000 H 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0 0 0 0 0 0 0 0 0 1.4619 2.9232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 2.0771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 9 3 1 6 0 0 0 3 21 1 0 0 0 0 3 38 1 0 0 0 0 4 15 1 0 0 0 0 4 18 1 0 0 0 0 4 41 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 26 1 6 0 0 0 7 10 1 0 0 0 0 7 27 1 1 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 18 2 0 0 0 0 15 19 2 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 20 2 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 M END $$$$ DR1560 TD-758 -OEChem-05042004012D 48 49 0 1 0 0 0 0 0999 V2000 3.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0420 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4220 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 26 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 22 1 0 0 0 0 3 5 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 25 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 12 2 0 0 0 0 7 14 1 0 0 0 0 8 13 2 0 0 0 0 8 15 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 13 17 1 0 0 0 0 13 40 1 0 0 0 0 14 18 2 0 0 0 0 14 41 1 0 0 0 0 15 19 2 0 0 0 0 15 42 1 0 0 0 0 16 20 2 0 0 0 0 16 43 1 0 0 0 0 17 21 2 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 M END $$$$ DR1561 Tertatolol -OEChem-05042004012D 45 46 0 1 0 0 0 0 0999 V2000 7.2241 1.6310 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8343 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 -3.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -3.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 3.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 3.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.7517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.4420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.8712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -4.0103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -4.2373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -3.3903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -1.6583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -1.4314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 -2.2783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6177 4.1794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8195 4.1701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7410 3.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3392 3.7702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.7483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.0580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3392 1.5612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7410 2.2510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.8557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.4757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 14 1 0 0 0 0 2 17 1 0 0 0 0 7 3 1 6 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 14 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 M END $$$$ DR1562 YMB-1002 -OEChem-05042003522D 46 47 0 0 0 0 0 0 0999 V2000 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 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0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 7 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 8 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 14 16 2 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 18 20 2 0 0 0 0 18 43 1 0 0 0 0 19 21 2 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 M END $$$$ DR1564 Testosterone cypionate -OEChem-05042004112D 70 74 0 1 0 0 0 0 0999 V2000 8.6500 0.2110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2963 -0.3271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -2.0443 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3931 -1.0443 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -2.5443 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -2.0443 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7510 -2.5511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -0.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 -1.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -0.7396 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 -2.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -3.5858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 -1.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -3.5927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -0.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -4.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -1.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 -1.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 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6.7612 -4.1662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -3.4703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -1.9590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -1.1296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 -0.0443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.5757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 -0.0443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -4.5895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -4.5864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 -1.5204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 -1.5050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 -1.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 -0.9312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 -1.5464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -1.9297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -2.6164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -4.7625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9186 1.9874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3253 1.4550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9382 0.9543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5315 1.4866 0.0000 H 0 0 0 0 0 0 0 0 0 0 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16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 20 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 22 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 22 1 0 0 0 0 21 57 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 26 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 62 1 0 0 0 0 27 29 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 30 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 30 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 M END $$$$ DR1565 Testosterone enanthate -OEChem-05042004302D 69 72 0 1 0 0 0 0 0999 V2000 8.6500 0.3385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.9691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2963 -0.1996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -1.9168 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3931 -0.9168 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -2.4168 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -1.9168 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7510 -2.4236 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -0.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 -0.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -0.6120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 -2.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 -1.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -3.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -3.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -1.8595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 -1.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -2.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -4.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -3.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6285 0.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9391 1.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9176 1.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2283 2.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2068 2.8582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5175 3.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4960 4.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -2.7620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -2.8361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 -1.4918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 0.0582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 0.0582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 -0.3342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 -1.0244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9018 -0.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -2.7884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -2.5307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -4.0387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -3.3428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -1.8315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -1.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 0.0832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.7032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 0.0832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -4.4620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -4.4589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 -1.3929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 -1.3775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 -1.4284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 -0.8037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 -1.4188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -1.8022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -2.4888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -4.6349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9186 2.1149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3253 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9382 1.0818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5315 1.6141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2077 3.2716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6145 2.7393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2274 2.2385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8206 2.7708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4969 4.4284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9037 3.8961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6238 3.4083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1027 4.1428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3681 4.6216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 1 0 0 0 1 23 1 0 0 0 0 2 22 2 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 30 1 6 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 1 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 31 1 1 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 32 1 6 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 1 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 17 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 21 2 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 20 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 22 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 26 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 28 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 29 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 M END $$$$ DR1566 Testosterone undecanoate -OEChem-05042004252D 81 84 0 1 0 0 0 0 0999 V2000 8.6500 -0.8182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.1258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2963 -1.3563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -3.0735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3931 -2.0735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -3.5735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -3.0735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7510 -3.5803 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -1.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 -2.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -1.7688 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 -3.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -4.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 -2.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -4.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -1.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -5.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -3.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 -2.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -3.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -5.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -4.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6285 -0.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9391 0.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9176 0.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2283 1.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2068 1.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5175 2.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4960 2.8582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8066 3.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7851 4.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0958 4.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0743 5.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -3.9187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -3.9928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 -2.6485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 -1.0986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 -1.0986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 -1.4909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 -2.1812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9018 -1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -3.9451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -3.6875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -5.1954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -4.4995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -2.9882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -2.1588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 -1.0735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -0.4535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 -1.0735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -5.6187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -5.6156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 -2.5496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 -2.5342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 -2.5852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 -1.9604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 -2.5756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -2.9589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -3.6456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -5.7917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9186 0.9582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3253 0.4258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9382 -0.0749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5315 0.4574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2077 2.1149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6145 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2274 1.0818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8206 1.6141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4969 3.2716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9037 2.7393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5165 2.2385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1098 2.7708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7861 4.4284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1928 3.8961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8057 3.3953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3990 3.9276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0752 5.5851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4820 5.0528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2022 4.5650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6810 5.2995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9465 5.7783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 1 0 0 0 1 23 1 0 0 0 0 2 22 2 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 34 1 6 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 1 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 35 1 1 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 36 1 6 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 1 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 14 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 17 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 17 1 0 0 0 0 15 21 2 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 22 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 22 1 0 0 0 0 21 60 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 26 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 27 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 28 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 29 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 30 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 30 31 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 31 32 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 32 33 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 M END $$$$ DR1567 Tetrabenazine -OEChem-05042004222D 50 52 0 1 0 0 0 0 0999 V2000 6.4082 2.7967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -0.2726 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.5301 0.2274 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.3142 1.2759 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.3062 0.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5141 1.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -1.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -0.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4121 1.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1821 1.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -1.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0462 1.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -1.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9142 1.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0424 0.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -1.2934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0038 1.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0038 -2.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0647 0.5416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3154 1.8959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5107 -0.3510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9178 0.3357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2960 1.8494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9049 1.1534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6082 -1.8552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0067 -1.1649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5825 2.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7854 2.2490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1316 -2.2475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9286 -2.2475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5820 0.9571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 0.8821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -2.4272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2221 1.2277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4523 2.0738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6062 2.3040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4224 0.2716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0400 -0.3508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6624 0.2668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6238 1.2492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0062 1.8716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 1.2540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 -2.7991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0062 -3.4167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6238 -2.7943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 20 1 0 0 0 0 2 22 1 0 0 0 0 3 21 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 14 1 0 0 0 0 10 16 2 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 16 20 1 0 0 0 0 16 37 1 0 0 0 0 17 21 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 2 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 M END $$$$ DR1568 Tetracycline -OEChem-05042004192D 56 59 0 1 0 0 0 0 0999 V2000 6.0678 1.5754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1837 -1.8310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 2.0754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8427 2.0536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 2.1100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -0.9488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5194 2.1530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4075 2.0995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1854 -1.9592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 0.6029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 -0.4246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7998 -0.4246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9338 -0.9246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 0.5754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1738 -0.9593 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6938 -0.9593 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7998 0.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 1.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1738 1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5998 -0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2678 -0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6938 1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2678 0.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5998 0.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1838 -1.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5310 -1.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3252 -2.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0572 -2.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5310 1.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 1.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4748 -0.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4748 0.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0743 -1.2746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7933 -1.2746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5353 -1.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3323 -1.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7149 -1.2620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6505 -1.5033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8676 -2.3528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7171 -2.1357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6693 2.0503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8675 -2.3644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5238 -1.6223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0090 -1.9359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7919 -2.7854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6414 -3.0025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7534 -2.9897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5976 -2.7530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3609 -1.9087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2334 2.1683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2155 2.4261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0105 -0.7792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0105 0.9299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5334 -0.0171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0528 2.4692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14 1 1 6 0 0 0 1 41 1 0 0 0 0 16 2 1 1 0 0 0 2 42 1 0 0 0 0 3 18 2 0 0 0 0 4 19 1 0 0 0 0 4 50 1 0 0 0 0 5 22 1 0 0 0 0 5 51 1 0 0 0 0 6 21 2 0 0 0 0 7 29 1 0 0 0 0 7 56 1 0 0 0 0 8 30 2 0 0 0 0 15 9 1 6 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 30 1 0 0 0 0 10 54 1 0 0 0 0 10 55 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 6 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 34 1 6 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 21 1 0 0 0 0 15 37 1 0 0 0 0 16 20 1 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 30 1 0 0 0 0 24 29 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 31 2 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 32 2 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 M END $$$$ DR1570 CBT-1 -OEChem-05042004282D 88 94 0 1 0 0 0 0 0999 V2000 7.2066 1.2758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7556 3.7303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9657 4.2918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6743 3.7214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9340 -2.9296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5064 -4.1713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8338 -0.2166 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.8660 1.7770 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.9657 0.2846 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7341 1.2758 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9657 1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7020 0.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8338 1.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7020 1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6022 1.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0976 -0.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6022 2.7795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7341 3.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7341 0.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0976 1.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4704 1.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8338 -1.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8338 2.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3385 1.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9431 -1.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4704 3.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0976 2.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2424 -0.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9657 3.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3385 2.7795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0114 -1.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7292 -1.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2438 -0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7797 -1.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8657 -2.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5835 -2.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3198 -2.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7826 -1.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3184 -2.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6518 -3.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3984 4.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0264 4.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8318 4.7918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2906 -4.7918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9657 -0.5654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 0.8508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9140 -0.2980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3125 0.3922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3125 1.1793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9140 1.8696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9162 0.3762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4792 -0.2603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 3.3621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.6718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1327 3.7556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3356 3.7556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1478 0.4751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3285 0.4498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4704 0.6558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2139 -1.2166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8338 -1.8366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4538 -1.2166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3708 3.1006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4704 3.9007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.8140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5252 -1.1833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3054 -1.5917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 0.0865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1602 -1.4237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0697 -3.1969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4020 -1.2817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0321 -2.7919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8734 4.0978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7969 4.9713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9234 4.8949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4987 4.8848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6247 4.9555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5541 4.0815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1418 4.2549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3687 5.1018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5218 5.3287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9059 -5.2780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7768 -5.1765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6754 -4.3056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 25 1 0 0 0 0 2 28 1 0 0 0 0 2 43 1 0 0 0 0 3 31 1 0 0 0 0 3 45 1 0 0 0 0 4 32 1 0 0 0 0 4 44 1 0 0 0 0 5 37 1 0 0 0 0 5 39 1 0 0 0 0 6 42 1 0 0 0 0 6 46 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 47 1 6 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 10 48 1 1 0 0 0 11 13 1 0 0 0 0 11 21 2 0 0 0 0 12 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0 0 45 84 1 0 0 0 0 45 85 1 0 0 0 0 46 86 1 0 0 0 0 46 87 1 0 0 0 0 46 88 1 0 0 0 0 M END $$$$ DR1571 VX-661 -OEChem-05042004132D 64 68 0 1 0 0 0 0 0999 V2000 4.9775 -2.3928 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0181 6.1766 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.5888 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8435 1.1072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5084 4.2742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9023 5.0790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6054 -0.5268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1861 -3.6862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8074 -5.5872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9775 -0.3928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5218 -2.1976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1115 1.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1115 1.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6115 0.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1115 2.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9775 0.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2454 2.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9775 2.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2454 3.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8435 -0.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1054 -1.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1054 -1.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9775 3.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1115 4.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5756 -1.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5756 -0.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7096 -0.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5218 -0.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8325 -3.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8435 -1.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7096 -2.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1054 -1.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1054 -0.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1054 -2.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1646 -3.8924 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9136 5.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4753 -4.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0038 1.7177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5289 0.8951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1365 -0.1574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0864 -0.1574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7085 2.2971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5144 2.2971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4406 -0.7028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5144 3.9172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7096 0.2272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7144 0.0012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2150 -3.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3794 -2.8561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7096 -3.0128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9977 -2.0034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6880 -1.6049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7254 -0.3928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1054 0.2272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4854 -0.3928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4854 -2.3928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1054 -3.0128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7254 -2.3928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9720 -3.3031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8578 -5.3308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0222 -4.5509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2254 -0.5268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7720 -4.1476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -6.1766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 36 1 0 0 0 0 3 36 1 0 0 0 0 4 16 2 0 0 0 0 5 19 1 0 0 0 0 5 36 1 0 0 0 0 6 24 1 0 0 0 0 6 36 1 0 0 0 0 7 32 1 0 0 0 0 7 62 1 0 0 0 0 35 8 1 6 0 0 0 8 63 1 0 0 0 0 9 37 1 0 0 0 0 9 64 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 10 44 1 0 0 0 0 11 22 1 0 0 0 0 11 25 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 18 23 2 0 0 0 0 18 43 1 0 0 0 0 19 24 2 0 0 0 0 20 27 1 0 0 0 0 20 30 2 0 0 0 0 21 22 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 22 28 2 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 25 26 1 0 0 0 0 25 31 2 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 29 35 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 35 37 1 0 0 0 0 35 59 1 0 0 0 0 37 60 1 0 0 0 0 37 61 1 0 0 0 0 M END $$$$ DR1572 Thalidomide -OEChem-05042004182D 29 31 0 1 0 0 0 0 0999 V2000 6.2619 -1.7320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.7552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -1.7552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.7619 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9519 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3445 1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6542 1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 11 2 0 0 0 0 3 12 2 0 0 0 0 4 15 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 15 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 17 2 0 0 0 0 16 18 1 0 0 0 0 16 26 1 0 0 0 0 17 19 1 0 0 0 0 17 27 1 0 0 0 0 18 19 2 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 M END $$$$ DR1574 SC-15090 -OEChem-05042004182D 21 22 0 0 0 0 0 0 0999 V2000 3.7320 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 1.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4443 1.5626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0476 2.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2656 1.9479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 M END $$$$ DR1575 Theophylline -OEChem-05042004002D 21 22 0 0 0 0 0 0 0999 V2000 3.7320 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 1.3940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 13 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 M END $$$$ DR1578 Thiabendazole -OEChem-05042004182D 21 23 0 0 0 0 0 0 0999 V2000 7.8007 0.3030 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.6077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.0018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8497 -1.0060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8497 0.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8007 -0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 1.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6581 1.2016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3023 -1.0614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 15 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 M END $$$$ DR1579 Thiamylal -OEChem-05042004042D 35 35 0 1 0 0 0 0 0999 V2000 4.0000 -3.2320 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 -0.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7320 -0.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -1.7320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -1.7320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.6340 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 3.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 1.1709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 1.8985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 1.1015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 0.8460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 1.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.0140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 0.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 1.2540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9750 1.9675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9750 2.7646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -2.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 -2.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5369 3.5420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6900 3.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4631 2.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 11 2 0 0 0 0 3 12 2 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 4 28 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 18 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 14 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 13 16 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 17 2 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 M END $$$$ DR1580 Thiopental -OEChem-05042004042D 34 34 0 1 0 0 0 0 0999 V2000 3.7320 -3.2320 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 0.6340 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7320 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2320 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5420 1.1709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2571 1.8985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2571 1.1015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8147 0.8460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1244 1.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2320 0.0140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8520 0.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2320 1.2540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 1.9675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 2.7646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 1.2540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6120 0.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 0.0140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.5420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 3.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 10 2 0 0 0 0 3 11 2 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 4 30 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 14 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 16 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 M END $$$$ DR1581 Thioridazine -OEChem-05042004182D 51 54 0 1 0 0 0 0 0999 V2000 4.6660 -3.2327 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -1.2085 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 1.7673 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.6660 -1.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.2673 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6660 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0680 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -1.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0641 -1.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2631 0.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8781 1.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2766 1.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1894 0.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5880 -0.3153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2766 2.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8781 3.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7219 3.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3234 2.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1985 3.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4015 3.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2766 -0.3403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8781 0.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7580 1.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 0.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3780 0.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7562 -2.2433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6022 -2.0131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3720 -1.1670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 21 1 0 0 0 0 2 25 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 11 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 17 42 1 0 0 0 0 18 22 1 0 0 0 0 18 43 1 0 0 0 0 19 23 2 0 0 0 0 19 44 1 0 0 0 0 20 24 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 M END $$$$ DR1583 Thiotepa -OEChem-05042004182D 23 25 0 0 0 0 0 0 0999 V2000 4.8660 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2584 2.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7834 1.6540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9486 1.6540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4737 2.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7834 -1.6540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2584 -2.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4737 -2.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9486 -1.6540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2120 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2120 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 M END $$$$ DR1584 Thiothixene -OEChem-05042004302D 59 62 0 0 0 0 0 0 0999 V2000 8.1962 -1.2085 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.2327 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.6995 -2.0726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6928 -0.3444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0602 -0.7052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -1.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 -1.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0564 0.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8656 0.7924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6626 0.7924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1860 3.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 2.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3422 1.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7407 1.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6626 3.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8656 3.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3200 1.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9215 1.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7441 -0.3153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1426 0.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3062 2.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5331 3.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6862 3.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6203 -1.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4663 -1.5098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2361 -0.6637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6764 0.2972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0540 0.9148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4364 0.2924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 22 1 0 0 0 0 2 19 1 0 0 0 0 2 21 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 2 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 24 2 0 0 0 0 19 23 1 0 0 0 0 20 22 2 0 0 0 0 20 47 1 0 0 0 0 21 26 2 0 0 0 0 22 25 1 0 0 0 0 23 25 2 0 0 0 0 23 48 1 0 0 0 0 24 27 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 28 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 M END $$$$ DR1585 Thiram -OEChem-05042004182D 24 23 0 0 0 0 0 0 0999 V2000 4.5981 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 M END $$$$ DR1586 Thymidine -OEChem-05042004212D 31 32 0 1 0 0 0 0 0999 V2000 4.5411 -1.2153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6443 -2.9754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 -2.8709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.3725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 -2.1664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 -0.6275 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9230 -1.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -2.1664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8198 -2.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5135 -2.7188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2845 -0.3461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 -0.6784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3566 -1.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8444 -2.0694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2626 -3.2472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9907 -3.5714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0277 -2.9106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.1825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1788 -3.3725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.9094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.6825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.8355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 8 2 1 1 0 0 0 2 26 1 0 0 0 0 3 12 1 0 0 0 0 3 28 1 0 0 0 0 4 14 2 0 0 0 0 5 16 2 0 0 0 0 9 6 1 6 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 6 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 15 2 0 0 0 0 13 25 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 M END $$$$ DR1588 Tiagabine -OEChem-05042004222D 50 52 0 1 0 0 0 0 0999 V2000 8.1097 -1.7923 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1391 -3.4734 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.1144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1144 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.7320 2.6144 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 1.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3007 -0.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5211 -3.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2788 -0.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -4.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5575 0.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5700 -3.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 -1.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -4.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.7221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.0318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 3.5894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 3.5894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.5068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 3.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.0318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.7221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.2221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.4682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.4932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.6956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.4244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5310 0.3833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4657 -4.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9724 0.7388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0968 0.6929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1427 -0.1827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7616 -2.5747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9804 -2.9728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3785 -3.7540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3954 -1.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1946 -4.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 24 1 0 0 0 0 2 17 1 0 0 0 0 2 25 1 0 0 0 0 3 13 1 0 0 0 0 3 40 1 0 0 0 0 4 13 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 6 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 14 15 2 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 20 41 1 0 0 0 0 21 25 2 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 M END $$$$ DR1589 Tianeptine -OEChem-05042004262D 54 56 0 1 0 0 0 0 0999 V2000 2.0000 3.3867 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3374 4.2503 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3374 5.2503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5556 4.8738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3015 -4.9403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1675 -3.4403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8374 1.0597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3374 4.2503 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.8374 2.0597 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9364 2.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7384 2.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7139 3.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9609 3.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7034 0.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7034 -0.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5694 -0.9403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1839 1.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5694 -1.9403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4909 1.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7234 3.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9514 3.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7713 5.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4355 -2.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1862 2.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4886 2.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9544 3.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7204 3.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4355 -3.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3015 -3.9403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3124 1.7298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3005 0.7497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3140 0.4520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9155 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0928 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4914 -1.0229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1800 -1.0480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7815 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3288 1.1706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9589 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3574 -2.5229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3460 1.1706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5925 4.3969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0824 4.3968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3299 4.8823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0403 5.7099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2127 5.4203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0460 -2.5480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6475 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7333 1.6493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9415 1.6493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3122 3.2733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8249 -3.3327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2234 -4.0229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8384 -5.2503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 5 29 1 0 0 0 0 5 54 1 0 0 0 0 6 29 2 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 31 1 0 0 0 0 8 13 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 10 12 2 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 19 2 0 0 0 0 12 20 1 0 0 0 0 13 21 2 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 24 2 0 0 0 0 17 38 1 0 0 0 0 18 23 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 25 1 0 0 0 0 19 41 1 0 0 0 0 20 26 2 0 0 0 0 20 42 1 0 0 0 0 21 27 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 28 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 27 2 0 0 0 0 25 50 1 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 M END $$$$ DR1590 Tibolone -OEChem-05042004112D 51 54 0 1 0 0 0 0 0999 V2000 8.0319 1.8849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -0.3714 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3931 0.6286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5271 -0.8714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -0.3714 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 0.9333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 1.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -0.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -1.9130 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9229 0.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -0.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -1.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4149 -2.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 1.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9594 2.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.2167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -1.2908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 0.0536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.6035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.6035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.2431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -0.9854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 1.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 0.5209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5491 -2.5329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.2862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.5433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.6286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.2486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.6286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -2.9167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -2.9136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1111 -2.9434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9554 -2.7067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7186 -1.8624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 0.1524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 0.1678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4476 2.3449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4103 -2.9456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2085 -2.9425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -0.2569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -0.9435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4616 2.4696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 1 0 0 0 1 46 1 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 24 1 6 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 1 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 1 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 26 1 6 0 0 0 7 12 1 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 6 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 23 3 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 23 51 1 0 0 0 0 M END $$$$ DR1591 Ticagrelor -OEChem-05042004312D 64 68 0 1 0 0 0 0 0999 V2000 3.7320 1.0078 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -6.3582 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -7.3582 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2824 4.3327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3466 1.4812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3504 3.6568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3159 6.7682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2764 0.8125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 0.0078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2764 -0.7969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -3.3582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -2.4922 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5981 -2.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5870 1.7630 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5386 2.0704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0006 2.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5898 3.3811 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5403 3.0704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0981 -4.3582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -4.8582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 -4.8582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9528 5.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -5.8582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 -5.8582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -6.3582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6455 6.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6970 -3.5187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0365 -2.9306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4904 -1.8816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0155 -2.7042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9745 1.6671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0915 2.3509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5406 2.9888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5392 2.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9776 3.4791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4444 3.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 -4.5482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 -4.5482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9134 1.7324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9163 3.4036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3337 4.5854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5008 5.3648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 -6.1682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2646 6.5155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0976 5.7361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.0329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.0329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1253 7.3582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.1155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 0.4252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 2.0078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.0078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 1 34 1 0 0 0 0 2 29 1 0 0 0 0 3 32 1 0 0 0 0 20 4 1 6 0 0 0 4 28 1 0 0 0 0 18 5 1 1 0 0 0 5 50 1 0 0 0 0 21 6 1 1 0 0 0 6 51 1 0 0 0 0 7 33 1 0 0 0 0 7 59 1 0 0 0 0 15 8 1 1 0 0 0 8 23 1 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 17 9 1 6 0 0 0 9 24 1 0 0 0 0 10 11 2 0 0 0 0 11 25 1 0 0 0 0 12 23 1 0 0 0 0 12 31 2 0 0 0 0 13 24 2 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 22 1 6 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 18 21 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 26 29 1 0 0 0 0 26 48 1 0 0 0 0 27 30 2 0 0 0 0 27 49 1 0 0 0 0 28 33 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 32 2 0 0 0 0 30 32 1 0 0 0 0 30 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 35 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 M END $$$$ DR1592 Ticlopidine -OEChem-05042004192D 31 33 0 1 0 0 0 0 0999 V2000 2.8660 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -1.3047 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 0.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -1.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -1.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3350 0.8941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3460 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 12 2 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 16 17 2 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 M END $$$$ DR1593 Tienilic acid -OEChem-05042004082D 28 29 0 0 0 0 0 0 0999 V2000 2.0000 1.4588 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5412 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 2.5520 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.9588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.9588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 3.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 4.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 3.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.2688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2419 4.3682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.1489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.4586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9329 4.7276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7974 3.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 13 1 0 0 0 0 3 15 1 0 0 0 0 3 19 1 0 0 0 0 4 9 1 0 0 0 0 4 17 1 0 0 0 0 5 12 2 0 0 0 0 6 20 1 0 0 0 0 6 28 1 0 0 0 0 7 20 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 21 1 0 0 0 0 12 15 1 0 0 0 0 14 22 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 17 20 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 19 2 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 M END $$$$ DR1595 Timolol maleate -OEChem-05042004162D 57 57 0 1 0 0 0 0 0999 V2000 0.9766 1.3332 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 5.8720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2367 2.5932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1388 3.2113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8225 10.5746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2866 8.5746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6885 9.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5545 8.5746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6251 1.8730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 3.8720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6676 2.2842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9766 1.3332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3682 1.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6740 1.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9309 2.2331 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1114 0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0374 1.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6991 0.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 4.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6106 4.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9798 1.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 5.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6106 5.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 2.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2856 2.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5545 10.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4206 10.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6885 10.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4206 9.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7540 2.4795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1855 1.1823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9651 1.0166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4701 2.6480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6965 0.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5721 0.1199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5262 0.9955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4981 1.5322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4522 2.4078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5766 2.3619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2383 0.8756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2842 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1598 0.0459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 3.7894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9532 4.4797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.4797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3985 3.7894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4913 1.5424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2709 1.3767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9532 5.2644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 5.9546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3985 5.9546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.2644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7284 3.4029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5545 11.1946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9575 10.3846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2855 10.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2866 7.9546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 21 1 0 0 0 0 3 25 1 0 0 0 0 15 4 1 1 0 0 0 4 53 1 0 0 0 0 5 28 1 0 0 0 0 5 56 1 0 0 0 0 6 29 1 0 0 0 0 6 57 1 0 0 0 0 7 28 2 0 0 0 0 8 29 2 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 30 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 24 1 0 0 0 0 11 24 2 0 0 0 0 12 25 2 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 21 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 22 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 23 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 26 54 1 0 0 0 0 27 29 1 0 0 0 0 27 55 1 0 0 0 0 M END $$$$ DR1596 Tinidazole -OEChem-05042004192D 29 29 0 0 0 0 0 0 0999 V2000 3.6372 -1.2694 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6372 -1.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6372 -1.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1785 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5352 0.5312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 1.2306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 2.7694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 1.5094 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.6372 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 1.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 1.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7712 -2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 1.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4251 0.3132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0266 -0.3771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7153 -0.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1138 0.3382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8492 -2.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2478 -2.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4612 -2.2325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2342 -3.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0812 -3.3064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6388 3.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0717 0.9197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8530 1.3178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4549 2.0990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 4 8 1 0 0 0 0 5 8 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 12 2 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 M CHG 2 4 -1 8 1 M END $$$$ DR1597 BW-5071 -OEChem-05042004032D 16 17 0 0 0 0 0 0 0999 V2000 4.2690 1.8100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 0.6147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 -0.9947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6648 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2738 1.2040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2848 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 8 1 0 0 0 0 4 11 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 11 14 1 0 0 0 0 M END $$$$ DR1600 Tiotropium Bromide -OEChem-05042004192D 49 52 0 1 0 0 0 0 0999 V2000 4.8220 0.0000 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 1.9682 5.8486 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4175 4.8948 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.2063 4.0816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8336 4.0760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3853 5.7490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4194 3.5584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3262 6.4487 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.8484 4.5001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5895 5.4661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2211 3.9081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5631 4.8478 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5767 3.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1579 5.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7995 4.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2216 7.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2397 6.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1265 4.7831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1606 4.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9017 5.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1946 4.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5311 6.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8363 3.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9864 7.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8376 3.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0205 6.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5788 4.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0684 3.6791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3695 6.2871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0090 3.3255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7751 5.4304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9612 3.2192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1357 3.2697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5501 5.3907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1769 5.8881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6706 3.7284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6050 7.3784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1568 8.0598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8382 7.5080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9875 7.4218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8061 7.1076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4919 6.2890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9810 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1502 6.2349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1740 2.8119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2086 7.6849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4475 2.9024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5387 7.2374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.5723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 20 1 0 0 0 0 2 26 1 0 0 0 0 3 21 1 0 0 0 0 3 27 1 0 0 0 0 11 4 1 1 0 0 0 12 4 1 1 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 6 18 2 0 0 0 0 7 19 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 28 1 1 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 29 1 6 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 M CHG 2 1 -1 8 1 M END $$$$ DR1601 Tipranavir -OEChem-05042004192D 75 78 0 1 0 0 0 0 0999 V2000 9.8301 2.0490 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.1603 4.5490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 13.7942 3.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.7942 4.9151 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 -0.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7680 0.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2320 0.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3301 1.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 2.9151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9641 1.5490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6962 3.5490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -1.4510 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6340 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 1.5490 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0000 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 3.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2320 1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 3.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -4.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0981 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2320 3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0981 3.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -4.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -4.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6962 2.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5622 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4282 2.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4282 3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5622 4.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2942 4.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0234 -0.8433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4219 -1.5336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8923 -2.9276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5826 -2.5290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4174 -2.5290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1077 -2.9276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1077 -1.7064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4174 -2.1049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 1.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5826 -2.1049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8923 -1.7064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0234 2.1567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4219 1.4664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9631 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8100 -3.7200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0369 -2.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2310 0.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2540 3.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 3.6690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0140 3.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2320 0.9290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8291 3.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -2.6461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -4.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2320 4.1690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6350 3.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -4.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -5.4520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -5.4520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9641 0.9290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5622 1.4290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9651 2.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5622 4.6690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 9 2 0 0 0 0 1 10 1 0 0 0 0 1 37 1 0 0 0 0 2 42 1 0 0 0 0 3 42 1 0 0 0 0 4 42 1 0 0 0 0 5 12 1 0 0 0 0 5 21 1 0 0 0 0 6 16 1 0 0 0 0 6 59 1 0 0 0 0 7 21 2 0 0 0 0 10 31 1 0 0 0 0 10 72 1 0 0 0 0 11 37 2 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 1 0 0 0 13 16 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 18 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 20 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 24 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 22 1 6 0 0 0 19 23 1 0 0 0 0 19 51 1 0 0 0 0 20 25 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 22 26 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 31 1 0 0 0 0 27 63 1 0 0 0 0 28 32 2 0 0 0 0 28 64 1 0 0 0 0 29 34 1 0 0 0 0 29 65 1 0 0 0 0 30 35 2 0 0 0 0 30 66 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 67 1 0 0 0 0 33 68 1 0 0 0 0 34 36 2 0 0 0 0 34 69 1 0 0 0 0 35 36 1 0 0 0 0 35 70 1 0 0 0 0 36 71 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 73 1 0 0 0 0 39 40 1 0 0 0 0 39 74 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 41 75 1 0 0 0 0 M END $$$$ DR1602 SR-4233 -OEChem-05042003562D 19 20 0 0 0 0 0 0 0999 V2000 4.6660 2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.6660 -2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.6660 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6660 -1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 3 11 2 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 11 1 0 0 0 0 6 11 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 M CHG 4 1 -1 2 -1 3 1 4 1 M END $$$$ DR1603 LS-172108 -OEChem-05042003512D 98105 0 1 0 0 0 0 0999 V2000 7.9821 -1.0423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.0942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9391 -0.6299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5605 1.2711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2033 2.9660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1388 3.5846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8461 4.6608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4924 4.1227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -3.0419 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -4.0419 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 -2.7372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -4.5419 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 -4.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 -3.5419 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5271 -2.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 -4.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -5.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -2.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -4.5487 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -3.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6500 -1.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -3.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -6.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -5.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 -3.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6285 -1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -3.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -6.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -4.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -5.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9176 -0.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2713 0.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2283 0.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5820 1.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8711 2.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8496 2.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1603 3.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5139 3.9165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8808 2.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5471 4.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0557 5.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8514 4.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7477 3.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5415 4.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1905 6.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4462 5.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -4.8871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9018 -2.2978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -4.9612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -4.9135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -4.6558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2046 -4.0942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 -2.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 -2.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -6.1638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -5.4679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 -2.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -1.4219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 -2.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1241 -2.7319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -4.1619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5429 -3.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -2.9219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -6.5871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -6.5840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 -3.5536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 -2.9288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 -3.5440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6490 -2.2001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2423 -1.6678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 -3.3648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -6.7601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -4.1964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9382 -1.0433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5315 -0.5110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7244 0.4064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8887 -0.3735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7752 0.2348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6109 1.0147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5614 1.6846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9681 1.1523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2637 1.9664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4193 2.5001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2443 2.4120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6771 5.1037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9578 4.6901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6450 5.4460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3089 6.2045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2614 4.3674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9792 3.9513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9989 2.8459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3377 3.6033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1582 4.4550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5425 5.0112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5558 6.6410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7305 6.5557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0827 5.9744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9088 5.1632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 30 2 0 0 0 0 3 26 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 35 2 0 0 0 0 5 38 1 0 0 0 0 6 37 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 7 38 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 37 1 0 0 0 0 8 38 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 18 1 1 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 47 1 6 0 0 0 11 14 1 0 0 0 0 11 21 1 1 0 0 0 11 48 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 49 1 1 0 0 0 13 14 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 22 1 6 0 0 0 14 52 1 0 0 0 0 15 20 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 17 23 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 1 0 0 0 19 27 1 0 0 0 0 20 60 1 0 0 0 0 21 26 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 24 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 24 28 2 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 27 29 2 0 0 0 0 27 71 1 0 0 0 0 28 30 1 0 0 0 0 28 72 1 0 0 0 0 29 30 1 0 0 0 0 29 73 1 0 0 0 0 31 33 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 32 34 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 34 80 1 0 0 0 0 34 81 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 82 1 0 0 0 0 39 43 1 0 0 0 0 39 83 1 0 0 0 0 39 84 1 0 0 0 0 40 44 1 0 0 0 0 40 85 1 0 0 0 0 40 86 1 0 0 0 0 41 45 1 0 0 0 0 41 87 1 0 0 0 0 41 88 1 0 0 0 0 42 46 1 0 0 0 0 42 89 1 0 0 0 0 42 90 1 0 0 0 0 43 44 1 0 0 0 0 43 91 1 0 0 0 0 43 92 1 0 0 0 0 44 93 1 0 0 0 0 44 94 1 0 0 0 0 45 46 1 0 0 0 0 45 95 1 0 0 0 0 45 96 1 0 0 0 0 46 97 1 0 0 0 0 46 98 1 0 0 0 0 M END $$$$ DR1605 Tizanidine hydrochloride -OEChem-05042003532D 26 27 0 0 0 0 0 0 0999 V2000 1.2182 2.6200 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1731 7.9095 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3462 1.6200 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9797 5.1145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9503 3.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1707 3.7133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7625 2.4247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7625 0.8153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0016 5.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5016 4.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0843 4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9503 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8163 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8163 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0843 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9503 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0843 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1932 5.9121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4352 5.5746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.8208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0867 3.9957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4405 5.5294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4872 3.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9503 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5473 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1731 7.9095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 26 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 22 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 23 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 M END $$$$ DR1606 Tobramycin -OEChem-05042004072D 69 71 0 1 0 0 0 0 0999 V2000 6.8671 -2.2785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.7215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.2785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.2785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.4535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.2785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.2785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.1856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.7785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.2785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 1.5875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 0.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.2785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 5.0516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.2785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 0.2215 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -0.7785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 -0.7785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 0.7215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 0.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.7785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6350 1.5875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -3.7785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6350 1.5875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -4.2785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -3.7785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -2.7785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1350 2.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6350 3.3195 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6350 3.3195 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -2.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -1.5885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -0.4685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4287 1.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3437 0.1138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9451 0.8041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3250 1.0506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -3.4685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0150 1.5875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -4.5885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.4685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6601 2.8521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6601 2.0550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 -0.9685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.8985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9871 1.5875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0571 2.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0150 3.3195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2550 3.3195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -1.8036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -1.8036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6100 3.7870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6100 4.5841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5150 0.7215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4450 0.1845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.5885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -5.5885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -3.9685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.8985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5150 4.1856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9450 5.5885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0150 5.0516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15 1 1 6 0 0 0 21 1 1 6 0 0 0 16 2 1 6 0 0 0 22 2 1 6 0 0 0 17 3 1 1 0 0 0 3 55 1 0 0 0 0 4 21 1 0 0 0 0 4 27 1 0 0 0 0 5 22 1 0 0 0 0 5 30 1 0 0 0 0 23 6 1 6 0 0 0 6 64 1 0 0 0 0 26 7 1 6 0 0 0 7 65 1 0 0 0 0 29 8 1 6 0 0 0 8 66 1 0 0 0 0 9 31 1 0 0 0 0 9 69 1 0 0 0 0 18 10 1 1 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 19 11 1 1 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 24 12 1 6 0 0 0 12 60 1 0 0 0 0 12 61 1 0 0 0 0 25 13 1 1 0 0 0 13 62 1 0 0 0 0 13 63 1 0 0 0 0 14 32 1 0 0 0 0 14 67 1 0 0 0 0 14 68 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 25 1 0 0 0 0 23 42 1 0 0 0 0 24 28 1 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 31 1 1 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 32 1 1 0 0 0 30 54 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 M END $$$$ DR1607 Tocainide -OEChem-05042004082D 30 30 0 1 0 0 0 0 0999 V2000 5.4641 0.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.2731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 2.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 1.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 16 1 0 0 0 0 3 7 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END $$$$ DR1608 Tocopherol -OEChem-05042003572D 81 82 0 1 0 0 0 0 0999 V2000 6.0290 -2.7889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.7543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 -2.2751 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9350 -2.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 -1.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4384 -1.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9417 -0.5546 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4383 -1.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 -0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9417 -0.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4317 -3.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4450 0.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4450 0.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9483 1.1659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4450 0.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9483 1.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4517 2.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4517 2.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4516 2.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9550 2.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9550 2.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4583 3.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8250 -2.8891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5168 -2.4932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5459 -1.3396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 -0.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5484 -0.8047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8566 -1.2006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3217 -0.5522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3283 -2.0289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0201 -1.6330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4226 -0.2406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6244 -0.2498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8317 -1.1686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5235 -0.7728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8936 -3.4510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7396 -3.6812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9698 -2.8351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5550 0.9158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8632 0.5199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3350 -0.3084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0268 0.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2604 1.7016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9831 0.6213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1371 0.8515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9069 0.0054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8383 0.5518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5301 0.9477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5617 2.6362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8699 2.2404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9898 2.3417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1437 2.5719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9135 1.7259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3416 1.4121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0334 1.8079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2629 2.3482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 0.2457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 0.2457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 -3.7543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 -3.7543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 -2.2173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 -3.2912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9526 2.2625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5750 2.8801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9574 3.5025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9965 4.0622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1504 4.2924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9202 3.4464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 2 24 1 0 0 0 0 2 81 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 6 0 0 0 4 6 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 9 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 8 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 6 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 12 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 13 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 14 2 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 6 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 21 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 24 2 0 0 0 0 19 27 1 0 0 0 0 20 22 2 0 0 0 0 20 28 1 0 0 0 0 21 25 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 24 1 0 0 0 0 22 29 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 25 26 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 M END $$$$ DR1610 Tofacitinib citrate -OEChem-05042003512D 64 65 0 1 0 0 0 0 0999 V2000 2.5981 8.6618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0390 1.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2711 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8070 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5390 3.7320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5390 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 10.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 9.6618 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.1962 8.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8744 6.8570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 6.6618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 9.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 10.1618 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1962 11.1618 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 11.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 9.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 11.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 11.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 9.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 8.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 10.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 8.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 10.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 7.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8744 8.4665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 7.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4580 7.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 9.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0390 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0390 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 9.5418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 11.7818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7286 12.1367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9316 12.1367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9316 9.1868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7286 9.1868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2520 11.7444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8535 11.0541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3722 11.1248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 11.9718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7522 12.1987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2382 9.6248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 10.4718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6182 10.6987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1306 10.6367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3335 10.6367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0670 9.0558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6592 6.8518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0670 6.2677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0780 7.6618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4609 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0624 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6216 3.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9314 3.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7290 0.5970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8080 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2700 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8490 4.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 31 1 0 0 0 0 2 61 1 0 0 0 0 3 34 1 0 0 0 0 3 62 1 0 0 0 0 4 34 2 0 0 0 0 5 35 1 0 0 0 0 5 63 1 0 0 0 0 6 36 1 0 0 0 0 6 64 1 0 0 0 0 7 35 2 0 0 0 0 8 36 2 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 21 1 0 0 0 0 15 10 1 1 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 22 2 0 0 0 0 11 28 1 0 0 0 0 12 26 1 0 0 0 0 12 29 1 0 0 0 0 12 55 1 0 0 0 0 13 26 1 0 0 0 0 13 28 2 0 0 0 0 14 30 3 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 1 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 25 1 0 0 0 0 22 24 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 30 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 27 29 2 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 56 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 32 35 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 36 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 M END $$$$ DR1611 Tolazamide -OEChem-05042004192D 42 43 0 0 0 0 0 0 0999 V2000 5.4641 -1.5953 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.4047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -2.4614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -0.7293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.4047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.4047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 3.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 3.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0727 2.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3196 2.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2952 1.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0971 1.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8341 4.1998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1376 3.8643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2548 3.8643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5582 4.1998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6861 3.2982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5141 2.5445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8782 2.5445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7062 3.2982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6752 1.8386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1572 1.2341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2351 1.2341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7171 1.8386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.0947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.4053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.7853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.2153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.0584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.9053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.1323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 15 1 0 0 0 0 2 14 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 34 1 0 0 0 0 7 14 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 17 20 2 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 M END $$$$ DR1612 Tolbutamide -OEChem-05042004192D 36 36 0 0 0 0 0 0 0999 V2000 3.0000 -0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1215 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 3.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 3.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 4.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9781 4.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -4.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -4.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 4 12 2 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 25 1 0 0 0 0 6 12 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 16 1 0 0 0 0 13 30 1 0 0 0 0 14 17 2 0 0 0 0 14 31 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 M END $$$$ DR1613 GEA-6414 -OEChem-05042004222D 30 31 0 0 0 0 0 0 0999 V2000 2.0000 -3.1550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 18 1 0 0 0 0 2 30 1 0 0 0 0 3 18 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 19 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 15 2 0 0 0 0 8 18 1 0 0 0 0 9 13 2 0 0 0 0 9 20 1 0 0 0 0 10 14 2 0 0 0 0 11 16 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 17 2 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M END $$$$ DR1614 AV-650 -OEChem-05042004302D 43 43 0 1 0 0 0 0 0999 V2000 7.4776 4.0475 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 5.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.1200 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1350 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6025 5.6450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 5.6450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 8.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5244 7.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0791 6.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4776 6.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 8.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6025 8.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4776 7.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0791 8.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0569 6.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6584 6.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 4.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4450 5.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0230 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4776 4.0475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 43 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 17 2 0 0 0 0 15 37 1 0 0 0 0 16 18 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 M END $$$$ DR1616 Tolterodine tartrate -OEChem-05042004112D 71 71 0 1 0 0 0 0 0999 V2000 2.2690 7.7400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 2.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 1.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 10.7400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 10.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 9.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 8.7400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2690 11.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 10.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 7.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 9.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 12.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 12.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 10.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 9.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 7.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 7.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 8.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 10.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 6.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 5.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 9.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 10.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 10.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 5.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 1.8100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1350 1.3100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8671 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 10.1323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 10.8226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5244 9.3477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 8.6574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 8.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 11.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9399 9.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7130 12.7769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 12.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0930 11.7031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4450 11.7031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 12.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 12.7769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 11.2769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 11.0500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 10.2031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 9.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 8.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0230 9.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 7.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 8.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 10.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 5.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1360 8.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 11.3600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1360 10.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4231 5.2031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2700 5.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0431 6.2769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 7.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2700 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 65 1 0 0 0 0 31 2 1 1 0 0 0 2 68 1 0 0 0 0 32 3 1 1 0 0 0 3 69 1 0 0 0 0 4 33 1 0 0 0 0 4 70 1 0 0 0 0 5 34 1 0 0 0 0 5 71 1 0 0 0 0 6 33 2 0 0 0 0 7 34 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 11 10 1 6 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 39 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 40 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 41 1 0 0 0 0 14 20 1 0 0 0 0 14 21 2 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 24 2 0 0 0 0 20 54 1 0 0 0 0 21 25 1 0 0 0 0 22 27 1 0 0 0 0 22 55 1 0 0 0 0 23 28 2 0 0 0 0 23 56 1 0 0 0 0 24 26 1 0 0 0 0 24 30 1 0 0 0 0 25 26 2 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 27 29 2 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 66 1 0 0 0 0 32 34 1 0 0 0 0 32 67 1 0 0 0 0 M END $$$$ DR1617 Tolvaptan -OEChem-05042004002D 57 60 0 1 0 0 0 0 0999 V2000 10.3548 3.8287 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1314 4.9030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0869 0.4114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3772 -3.2842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9088 1.6811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1992 -2.0145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9339 3.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9088 3.9281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9339 1.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6907 3.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6907 2.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1314 0.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5846 3.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5846 1.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3983 0.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4907 3.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4907 2.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4427 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6208 -0.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7097 -0.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9322 -1.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8878 -1.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2202 1.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4217 -2.9894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6886 -3.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7330 -3.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9112 -4.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5105 -2.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1781 -5.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2225 -5.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9339 4.3256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3295 3.8435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0153 3.1912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0153 2.4180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4704 4.3665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3295 1.7657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9339 1.2836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5774 4.4592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5774 1.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6769 5.3247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0264 1.9717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2133 -1.1317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1172 -0.1767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0257 -2.2336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8247 1.4336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0822 1.9001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6158 1.1577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6067 -1.8318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5036 -4.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4075 -3.8723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1150 -2.2620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3726 -1.7955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9061 -2.5379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3161 -5.9292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7680 -5.4517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 9 1 0 0 0 0 2 42 1 0 0 0 0 3 13 2 0 0 0 0 4 25 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 22 1 0 0 0 0 6 25 1 0 0 0 0 6 50 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 40 1 0 0 0 0 15 18 2 0 0 0 0 15 41 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 20 23 2 0 0 0 0 20 44 1 0 0 0 0 21 22 2 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 28 51 1 0 0 0 0 29 32 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 M END $$$$ DR1618 Topiramate -OEChem-05042004172D 43 45 0 1 0 0 0 0 0999 V2000 8.6690 0.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4141 -0.9971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0709 1.4747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8079 -0.1924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3926 0.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3926 1.7794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8030 0.4747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1690 0.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1690 1.8407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5350 1.4747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2049 -0.0253 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3388 0.4747 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0709 0.4747 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3388 1.4747 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2049 1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4028 -1.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 0.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9369 0.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2983 -2.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3163 -1.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5179 -0.5258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2489 -0.3705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2489 2.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6034 2.4496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8063 2.4496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3354 1.4496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5384 1.4496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6817 -2.0299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2335 -2.7113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9149 -2.1595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0642 -2.0733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8827 -1.7591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5685 -0.9405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 2.0641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 1.9269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 1.0609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 0.8885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 0.0225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 -0.1147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0719 1.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5350 2.0947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 1 9 2 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 3 13 1 0 0 0 0 3 15 1 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 6 0 0 0 12 14 1 0 0 0 0 12 24 1 1 0 0 0 13 18 1 6 0 0 0 14 15 1 0 0 0 0 14 25 1 1 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 M END $$$$ DR1619 FYX-051 -OEChem-05042004172D 27 29 0 0 0 0 0 0 0999 V2000 5.1701 1.2536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8611 0.3026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4791 0.3026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -3.2852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 3.6807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0720 -3.7852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 1.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -0.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 2.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -1.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 1.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 2.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 -1.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 3.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9380 -3.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5345 1.7552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2671 -1.4752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0730 -1.4752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 1.3917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6056 3.0410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0730 -3.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 2.7023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 4.3516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 1 20 1 0 0 0 0 2 7 2 0 0 0 0 2 8 1 0 0 0 0 3 8 2 0 0 0 0 4 15 2 0 0 0 0 4 16 1 0 0 0 0 5 17 2 0 0 0 0 5 18 1 0 0 0 0 6 19 3 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 12 17 1 0 0 0 0 12 23 1 0 0 0 0 13 18 2 0 0 0 0 13 24 1 0 0 0 0 14 16 2 0 0 0 0 14 22 1 0 0 0 0 15 19 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 M END $$$$ DR1620 Torasemide -OEChem-05042004092D 44 45 0 0 0 0 0 0 0999 V2000 7.1962 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 4 15 2 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 5 26 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 27 1 0 0 0 0 7 15 1 0 0 0 0 7 28 1 0 0 0 0 8 16 2 0 0 0 0 8 21 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 25 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 20 2 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 16 35 1 0 0 0 0 17 21 2 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 22 1 0 0 0 0 19 24 1 0 0 0 0 20 23 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END $$$$ DR1623 Toremifene citrate -OEChem-05042004042D 78 79 0 0 0 0 0 0 0999 V2000 8.8070 10.6200 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.5390 3.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 4.3095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 5.1755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.6755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 3.1755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 6.9076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 3.1755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 5.1755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8070 1.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5390 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 9.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5390 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4050 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8070 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7690 6.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4050 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8070 9.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5390 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2711 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4050 9.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9409 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8070 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4050 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1371 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2711 9.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0749 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9409 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7690 6.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1371 9.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0749 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8070 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9409 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2836 9.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8850 9.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 5.2581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 4.5678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3516 6.2536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6613 6.6521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9420 6.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 6.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1964 9.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5949 9.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2711 7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 9.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9409 8.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3439 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9420 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4609 3.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0624 3.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8850 1.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2836 2.2277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6740 7.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2711 10.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 7.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9409 5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4590 3.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6740 9.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1870 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8070 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4270 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2509 2.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6309 1.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 5.4855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.4855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5790 7.4445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 31 1 0 0 0 0 3 15 1 0 0 0 0 3 67 1 0 0 0 0 4 30 1 0 0 0 0 4 76 1 0 0 0 0 5 30 2 0 0 0 0 6 37 1 0 0 0 0 6 77 1 0 0 0 0 7 38 1 0 0 0 0 7 78 1 0 0 0 0 8 37 2 0 0 0 0 9 38 2 0 0 0 0 10 32 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 22 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 30 1 0 0 0 0 16 24 2 0 0 0 0 16 25 1 0 0 0 0 17 26 2 0 0 0 0 17 27 1 0 0 0 0 18 37 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 38 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 28 1 0 0 0 0 20 49 1 0 0 0 0 21 29 2 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 24 33 1 0 0 0 0 24 53 1 0 0 0 0 25 34 2 0 0 0 0 25 54 1 0 0 0 0 26 35 1 0 0 0 0 26 55 1 0 0 0 0 27 36 2 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 39 2 0 0 0 0 33 63 1 0 0 0 0 34 39 1 0 0 0 0 34 64 1 0 0 0 0 35 40 2 0 0 0 0 35 65 1 0 0 0 0 36 40 1 0 0 0 0 36 66 1 0 0 0 0 39 68 1 0 0 0 0 40 69 1 0 0 0 0 41 70 1 0 0 0 0 41 71 1 0 0 0 0 41 72 1 0 0 0 0 42 73 1 0 0 0 0 42 74 1 0 0 0 0 42 75 1 0 0 0 0 M END $$$$ DR1625 Trabectedin -OEChem-05042003522D 97105 0 1 0 0 0 0 0999 V2000 7.3197 -1.0576 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3631 1.8037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6044 1.2466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6989 -1.4776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3193 -3.6416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3875 -2.0852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5637 -3.2186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2941 -2.8340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8291 2.2933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2567 3.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3674 -5.0887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8997 4.8212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7031 0.0544 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.2754 2.3094 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.3023 0.3847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5321 -0.5048 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7532 0.3609 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0120 1.3268 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9787 1.0157 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4755 -1.5448 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7600 -0.3877 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4436 1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0248 -0.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5428 -2.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6793 -1.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8020 0.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8955 0.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2754 3.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1719 -1.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6969 -1.8867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4838 -3.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7801 -0.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6744 -0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3841 0.7808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6129 -2.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5124 -3.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1414 -1.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9509 -1.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5760 1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2680 1.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4464 -4.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1044 0.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0701 2.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8859 -1.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9883 1.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3053 2.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2611 -4.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9652 3.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1764 3.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2263 -3.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0120 3.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0965 -5.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1368 4.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7664 -1.3218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9322 0.1408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6130 1.9279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3701 0.8974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4293 -2.3936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9150 -0.2956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0514 1.2515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4246 1.7489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6215 1.1338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2833 0.4793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8954 3.3094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2754 3.9294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6554 3.3094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7491 1.7174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2574 0.2331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1600 -0.5352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1857 0.2010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3742 -0.2311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4774 -2.6987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5726 -1.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5084 -2.6768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8278 -4.5322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4056 -5.1917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0651 -4.6139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3826 0.4278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6984 1.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6659 -2.1246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4656 -1.7649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1059 -0.9653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6073 1.9391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1313 2.5784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8123 1.7959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4668 3.7720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0018 -3.7739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8042 -3.4204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4507 -2.6180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7558 -5.7075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6145 -5.5302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4373 -4.6715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3985 5.1895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7523 4.6652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0625 5.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5213 4.5165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 33 1 0 0 0 0 19 2 1 1 0 0 0 2 68 1 0 0 0 0 3 27 1 0 0 0 0 3 39 1 0 0 0 0 4 30 1 0 0 0 0 4 41 1 0 0 0 0 5 31 1 0 0 0 0 5 48 1 0 0 0 0 6 29 1 0 0 0 0 6 73 1 0 0 0 0 7 35 1 0 0 0 0 7 41 1 0 0 0 0 8 37 1 0 0 0 0 8 51 1 0 0 0 0 9 39 2 0 0 0 0 10 50 1 0 0 0 0 10 54 1 0 0 0 0 11 48 2 0 0 0 0 12 52 1 0 0 0 0 12 94 1 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 28 1 0 0 0 0 34 15 1 1 0 0 0 15 43 1 0 0 0 0 15 72 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 55 1 1 0 0 0 17 23 1 0 0 0 0 17 56 1 1 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 18 57 1 6 0 0 0 19 58 1 0 0 0 0 20 24 1 0 0 0 0 20 59 1 1 0 0 0 21 25 1 0 0 0 0 21 27 1 0 0 0 0 21 60 1 1 0 0 0 22 26 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 26 2 0 0 0 0 23 29 1 0 0 0 0 24 25 1 0 0 0 0 24 31 2 0 0 0 0 25 30 2 0 0 0 0 26 32 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 37 2 0 0 0 0 30 35 1 0 0 0 0 31 36 1 0 0 0 0 32 38 2 0 0 0 0 32 69 1 0 0 0 0 33 34 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 39 1 0 0 0 0 34 40 1 0 0 0 0 35 36 2 0 0 0 0 36 42 1 0 0 0 0 37 38 1 0 0 0 0 38 45 1 0 0 0 0 40 44 1 0 0 0 0 40 47 2 0 0 0 0 41 74 1 0 0 0 0 41 75 1 0 0 0 0 42 76 1 0 0 0 0 42 77 1 0 0 0 0 42 78 1 0 0 0 0 43 46 1 0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 44 46 1 0 0 0 0 44 49 2 0 0 0 0 45 81 1 0 0 0 0 45 82 1 0 0 0 0 45 83 1 0 0 0 0 46 84 1 0 0 0 0 46 85 1 0 0 0 0 47 50 1 0 0 0 0 47 86 1 0 0 0 0 48 53 1 0 0 0 0 49 52 1 0 0 0 0 49 87 1 0 0 0 0 50 52 2 0 0 0 0 51 88 1 0 0 0 0 51 89 1 0 0 0 0 51 90 1 0 0 0 0 53 91 1 0 0 0 0 53 92 1 0 0 0 0 53 93 1 0 0 0 0 54 95 1 0 0 0 0 54 96 1 0 0 0 0 54 97 1 0 0 0 0 M END $$$$ DR1627 Tramadol hydrochloride -OEChem-05042004232D 46 46 0 1 0 0 0 0 0999 V2000 3.5190 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5010 5.8410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 6.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0010 4.9750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1350 3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 4.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 4.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5010 5.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 5.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 6.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 4.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 6.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5010 7.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 7.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5010 7.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5244 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4776 4.3673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0791 5.0576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6025 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0791 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4776 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6675 5.4499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8705 5.4499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8810 5.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8110 5.3040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3810 6.7070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 5.5119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 4.4380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 3.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.8550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0230 3.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1910 8.1100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8110 8.1100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0380 7.2630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8110 8.1100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 7.8830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5190 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 46 1 0 0 0 0 6 2 1 6 0 0 0 2 32 1 0 0 0 0 3 17 1 0 0 0 0 3 20 1 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 6 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 14 18 2 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 M END $$$$ DR1628 Tranilast -OEChem-05042004162D 41 42 0 0 0 0 0 0 0999 V2000 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 23 1 0 0 0 0 2 11 1 0 0 0 0 2 24 1 0 0 0 0 3 19 2 0 0 0 0 4 22 1 0 0 0 0 4 41 1 0 0 0 0 5 22 2 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 6 29 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 16 2 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 25 1 0 0 0 0 11 14 1 0 0 0 0 12 14 2 0 0 0 0 12 26 1 0 0 0 0 13 18 2 0 0 0 0 13 22 1 0 0 0 0 14 27 1 0 0 0 0 15 17 2 0 0 0 0 15 28 1 0 0 0 0 16 20 1 0 0 0 0 16 30 1 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 18 21 1 0 0 0 0 18 32 1 0 0 0 0 20 21 2 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 M END $$$$ DR1629 AK-602 -OEChem-05042003552D 57 63 0 1 0 0 0 0 0999 V2000 13.3507 -4.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9484 -0.7514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6183 1.7486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7606 -0.6247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0824 -2.2514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4843 -0.7514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0202 2.2486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8863 1.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0740 3.5534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4904 2.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3497 0.1833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0395 -3.3915 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.3324 -4.0986 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.4790 -5.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3753 -2.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5243 -3.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0824 -1.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2164 -0.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2164 0.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3504 -1.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3504 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4843 0.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6183 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7523 3.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8863 3.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7523 2.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0202 3.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0740 1.9439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6623 3.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8702 4.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 0.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7682 5.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6703 4.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8118 0.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 -0.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3337 -2.8457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6545 -3.5688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9376 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9641 -5.7041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9498 -2.5076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9122 -3.3707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1369 -3.6610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6083 -2.9508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7533 0.5586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3504 -1.8714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3504 1.3686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0077 0.8563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4063 0.1660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3297 5.0939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1956 3.4393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7658 5.9379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2084 5.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3108 1.0513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6364 -0.3982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4978 -1.2639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3636 -1.4026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 17 2 0 0 0 0 3 23 1 0 0 0 0 3 26 1 0 0 0 0 4 11 1 0 0 0 0 4 35 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 17 1 0 0 0 0 6 20 1 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 26 2 0 0 0 0 9 10 1 0 0 0 0 9 27 2 0 0 0 0 10 28 2 0 0 0 0 11 31 2 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 29 2 0 0 0 0 25 27 1 0 0 0 0 25 30 2 0 0 0 0 28 31 1 0 0 0 0 29 33 1 0 0 0 0 29 51 1 0 0 0 0 30 32 1 0 0 0 0 30 50 1 0 0 0 0 31 34 1 0 0 0 0 32 33 2 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 34 35 2 0 0 0 0 34 54 1 0 0 0 0 35 36 1 0 0 0 0 36 55 1 0 0 0 0 36 56 1 0 0 0 0 36 57 1 0 0 0 0 M END $$$$ DR1631 Trazodone hydrochloride -OEChem-05042004232D 50 52 0 0 0 0 0 0 0999 V2000 10.7988 1.4030 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8994 10.3527 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5259 8.3544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7988 4.8671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7988 3.1350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7988 6.5991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 7.0991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2152 5.7944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7988 4.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2988 4.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2988 4.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7988 3.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2988 5.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2988 5.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7988 6.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2988 2.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2988 2.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7988 1.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2152 7.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7988 1.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2988 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2988 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 7.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 7.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 6.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3814 5.0791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6912 5.4776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8239 4.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8239 3.6025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7738 3.6025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7738 4.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2162 2.9230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9065 2.5244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8814 5.9451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1912 6.3437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7162 5.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4065 5.1225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3814 6.8112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6912 7.2097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6088 2.8059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1788 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9888 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6088 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 8.2191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.9791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.4091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.7891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8994 10.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 50 1 0 0 0 0 3 19 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 24 1 0 0 0 0 8 20 2 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 18 22 2 0 0 0 0 18 43 1 0 0 0 0 20 25 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 M END $$$$ DR1632 Treprostinil -OEChem-05042004272D 62 64 0 1 0 0 0 0 0999 V2000 8.8531 -0.3786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7088 -2.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2014 3.2777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.4331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 -4.4131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3232 0.1214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3232 -0.8786 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2695 0.4261 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8531 -0.3786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2695 -1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4572 0.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4572 -1.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5801 1.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5912 0.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5912 -0.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5586 1.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6972 -1.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8693 2.5334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6972 0.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8478 2.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7912 -0.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7912 0.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1585 3.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1370 3.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8486 -2.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4476 4.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 -3.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4261 5.0531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4132 0.9666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4132 -1.7238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8820 0.5223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1348 -0.9309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0184 -1.7503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8068 -1.4926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8557 1.0963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0587 1.0963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0587 -1.8536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8557 -1.8536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5596 1.9963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9663 1.4640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5792 0.9632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1724 1.4955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1631 -0.9156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0619 3.1227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7044 1.2760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8684 2.1199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4616 2.6522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.2115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.4543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1379 4.3098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5446 3.7775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3941 3.8670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1575 3.2767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7508 3.8090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6298 -2.3431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2393 -3.0379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4271 5.4665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8338 4.9342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5540 4.4464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0328 5.1809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2983 5.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0072 -5.0531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 6 0 0 0 1 43 1 0 0 0 0 2 17 1 0 0 0 0 2 25 1 0 0 0 0 18 3 1 1 0 0 0 3 52 1 0 0 0 0 4 27 1 0 0 0 0 4 62 1 0 0 0 0 5 27 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 29 1 1 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 30 1 1 0 0 0 8 9 1 0 0 0 0 8 13 1 1 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 21 2 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 19 22 2 0 0 0 0 19 45 1 0 0 0 0 20 23 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 26 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 27 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 28 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 M END $$$$ DR1634 Tretinoin -OEChem-05042004122D 50 50 0 0 0 0 0 0 0999 V2000 8.1962 4.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 4.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -5.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 -4.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 -5.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -5.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -5.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 -5.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 -4.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 -2.3840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -2.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -3.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 -3.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -2.5231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 0.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5560 -0.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 3.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 2.4031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 50 1 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 2 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 18 2 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 M END $$$$ DR1636 Triamterene -OEChem-05042004202D 30 32 0 0 0 0 0 0 0999 V2000 5.4641 -0.5721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.4279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.4626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.0929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.4279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2125 -1.6067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 1.4521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -0.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.2621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.1179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7458 -1.9229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6720 -1.9104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 1.1442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9918 2.0721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 2 11 1 0 0 0 0 2 12 2 0 0 0 0 3 11 2 0 0 0 0 3 16 1 0 0 0 0 4 13 1 0 0 0 0 4 16 2 0 0 0 0 5 12 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 13 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 16 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 15 18 2 0 0 0 0 15 21 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 M END $$$$ DR1637 Triazolam -OEChem-05042004202D 35 38 0 0 0 0 0 0 0999 V2000 2.0000 -0.2812 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.2349 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8374 -1.6082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3374 0.5824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4235 -1.8947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9517 -2.7696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9365 -1.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7139 -0.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7384 -1.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3374 0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9609 -0.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9734 -2.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1839 -1.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9036 1.4834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7234 0.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1862 -1.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9544 -0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2518 -3.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4669 2.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9063 1.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0330 3.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4725 2.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0358 3.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5195 -0.4684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3475 0.2853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3288 -2.4974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5925 0.7289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7334 -2.0187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8226 -2.8379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8044 -3.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6811 -3.7327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5571 1.0458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3822 3.7228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 2.5054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7668 3.8439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 19 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 6 12 2 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 18 1 0 0 0 0 13 16 2 0 0 0 0 13 26 1 0 0 0 0 14 19 1 0 0 0 0 14 20 2 0 0 0 0 15 17 2 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 32 1 0 0 0 0 21 23 1 0 0 0 0 21 33 1 0 0 0 0 22 23 2 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 M END $$$$ DR1639 Triclabendazole -OEChem-05042004152D 30 32 0 0 0 0 0 0 0999 V2000 3.7320 2.3030 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6970 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6970 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.8600 1.3030 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2764 2.1077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2764 0.4982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 1.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3600 0.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.9230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4690 2.6970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.3170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8230 0.1269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6700 -0.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8969 0.7469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 16 1 0 0 0 0 3 18 1 0 0 0 0 4 14 1 0 0 0 0 4 21 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 25 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 21 29 1 0 0 0 0 21 30 1 0 0 0 0 M END $$$$ DR1640 Trifarotene -OEChem-05042003532D 67 70 0 0 0 0 0 0 0999 V2000 6.1808 -1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -3.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1090 1.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2429 3.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 2.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4782 3.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 1.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 3.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3147 3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3147 3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6448 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6448 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5109 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5109 2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3769 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3769 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2429 2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0982 3.1495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5430 3.7661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1675 1.3838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9791 1.2113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6916 3.9471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 3.6096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 2.8558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 2.0307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7177 1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9118 0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9347 4.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 4.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6947 4.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3147 2.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9347 3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3147 3.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3147 3.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6947 3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3147 2.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -0.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 1.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3158 -1.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3928 -2.9276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7913 -2.2373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1079 1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5109 -0.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1027 -2.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7042 -2.9527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5109 2.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9138 0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7778 -4.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6459 1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 27 1 0 0 0 0 2 30 1 0 0 0 0 2 66 1 0 0 0 0 3 34 1 0 0 0 0 3 67 1 0 0 0 0 4 34 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 9 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 43 1 0 0 0 0 14 19 2 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 54 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 22 23 2 0 0 0 0 22 55 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 25 2 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 31 1 0 0 0 0 28 60 1 0 0 0 0 29 32 2 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 33 2 0 0 0 0 31 64 1 0 0 0 0 32 33 1 0 0 0 0 32 65 1 0 0 0 0 33 34 1 0 0 0 0 M END $$$$ DR1641 Trifluoperazine -OEChem-05042004202D 52 55 0 0 0 0 0 0 0999 V2000 6.3301 -3.2327 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.7243 -0.7052 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.3636 -2.0726 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.3569 -0.3444 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 -1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5702 -1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -1.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5702 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6641 -1.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6641 -2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -1.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 3.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 3.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 3.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.3153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.3403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 -0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5773 -0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 -3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5773 -3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 -3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1284 -1.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1284 -3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 28 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 18 23 1 0 0 0 0 19 24 2 0 0 0 0 20 22 2 0 0 0 0 20 46 1 0 0 0 0 21 26 1 0 0 0 0 21 47 1 0 0 0 0 22 25 1 0 0 0 0 22 28 1 0 0 0 0 23 25 2 0 0 0 0 23 48 1 0 0 0 0 24 27 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 M END $$$$ DR1642 P-459 -OEChem-05042004202D 52 54 0 0 0 0 0 0 0999 V2000 8.5981 4.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 5.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 3.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 4.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 5.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 5.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 4.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.5263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 3.2166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.2166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.5263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.0514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.7416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.7416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.0514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.4486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.2416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.2166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.4737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4081 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 4.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.9486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.2584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7881 6.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4081 6.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 29 1 0 0 0 0 5 8 1 0 0 0 0 5 42 1 0 0 0 0 6 22 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 18 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 16 43 1 0 0 0 0 17 20 2 0 0 0 0 17 44 1 0 0 0 0 18 22 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 26 28 2 0 0 0 0 26 50 1 0 0 0 0 27 29 2 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 M END $$$$ DR1643 Trifluridine -OEChem-05042004232D 31 32 0 1 0 0 0 0 0999 V2000 3.3660 3.2385 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.8725 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 1.5064 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 -1.2153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5103 -2.9754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6804 -2.8709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6275 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0981 -2.1664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7891 -1.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -2.1664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6859 -2.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1505 -0.3461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3796 -2.7188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4791 -0.6784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2227 -1.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7104 -2.0694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1286 -3.2472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8568 -3.5714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8937 -2.9106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0448 -3.3725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 20 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 12 5 1 1 0 0 0 5 29 1 0 0 0 0 6 15 1 0 0 0 0 6 31 1 0 0 0 0 7 17 2 0 0 0 0 8 19 2 0 0 0 0 11 9 1 6 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 15 1 6 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 18 2 0 0 0 0 16 28 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 M END $$$$ DR1645 Trilostane -OEChem-05042004252D 51 55 0 1 0 0 0 0 0999 V2000 6.4305 -2.0268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2016 3.8093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6418 -4.0892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6539 -1.0200 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5200 -1.5200 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6539 -0.0199 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5200 0.4801 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5360 1.5216 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6380 2.0493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5360 -2.5614 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3860 -1.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3860 -0.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 0.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 1.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 -1.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3090 2.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8637 3.0599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7879 -0.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8944 3.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6380 -3.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7758 2.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 -2.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -3.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3900 -0.4449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2593 0.8994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3089 1.1679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9694 -3.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5980 -1.6026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9966 -0.9123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9966 -0.1276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5980 0.5627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1323 0.5883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5394 -0.0984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5223 2.1106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1259 1.4177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5394 -0.9415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1323 -1.6282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6706 1.7068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8479 2.5171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2632 2.9053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0979 0.0170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2510 -0.2099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4779 -1.0569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4854 3.3465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7703 3.7667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0900 3.0905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2413 2.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4617 2.0215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3987 4.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1800 -4.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 6 0 0 0 1 11 1 0 0 0 0 18 2 1 1 0 0 0 2 50 1 0 0 0 0 3 21 1 0 0 0 0 3 51 1 0 0 0 0 4 24 3 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 19 1 1 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 25 1 6 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 26 1 1 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 27 1 6 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 10 22 1 1 0 0 0 11 21 1 0 0 0 0 11 28 1 1 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 23 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 23 2 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 M END $$$$ DR1646 Trimebutine -OEChem-05042004202D 57 58 0 1 0 0 0 0 0999 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.1160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0981 -1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6807 -1.1719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9904 -0.7734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -0.7640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4781 -1.3840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -3.7360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7181 -3.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -2.4960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.6720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -4.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 3.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 4.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 19 1 0 0 0 0 2 19 2 0 0 0 0 3 23 1 0 0 0 0 3 26 1 0 0 0 0 4 24 1 0 0 0 0 4 27 1 0 0 0 0 5 25 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 15 17 2 0 0 0 0 15 43 1 0 0 0 0 16 18 2 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 21 47 1 0 0 0 0 22 23 2 0 0 0 0 22 48 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 M END $$$$ DR1647 Trimethadione -OEChem-05042004202D 19 19 0 0 0 0 0 0 0999 V2000 4.2601 0.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5202 -0.4907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.7694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 1.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8801 1.7694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 2.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6401 1.7694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 1.6681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7194 1.2700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1174 0.4888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1401 -1.7694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 -1.7694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 6 2 0 0 0 0 3 9 2 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 M END $$$$ DR1648 Trimethoprim -OEChem-05042004202D 39 40 0 0 0 0 0 0 0999 V2000 4.2690 2.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 -1.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 -0.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 2.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 1.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2891 1.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9091 2.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1771 3.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5571 4.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 3 15 1 0 0 0 0 3 21 1 0 0 0 0 4 16 2 0 0 0 0 4 18 1 0 0 0 0 5 17 1 0 0 0 0 5 18 2 0 0 0 0 6 16 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 18 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 16 1 0 0 0 0 10 17 2 0 0 0 0 11 14 1 0 0 0 0 11 24 1 0 0 0 0 12 13 2 0 0 0 0 12 25 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 17 26 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 M END $$$$ DR1649 Trimipramine -OEChem-05042004202D 48 50 0 1 0 0 0 0 0999 V2000 4.8830 0.9047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1509 -2.0953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0170 -0.5953 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8830 -0.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9820 1.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7840 1.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0169 -1.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3830 3.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3830 3.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7595 2.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0065 2.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1509 -0.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2295 0.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5365 0.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 2.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9970 2.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2318 0.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5342 0.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7660 1.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1509 -3.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2849 -1.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0170 0.0247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0950 -0.6779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4936 0.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2290 -2.1779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6275 -1.4877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5210 3.6998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8244 3.3643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9416 3.3643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2450 3.6998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4609 0.4416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6140 0.2147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8409 -0.6322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3744 0.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3916 0.0155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6380 3.2418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1280 3.2418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7789 0.4943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9871 0.4942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 2.1183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3578 2.1182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5309 -3.0953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1509 -3.7153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7709 -3.0953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5949 -1.0584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7480 -1.2853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9749 -2.1322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 10 1 0 0 0 0 5 13 2 0 0 0 0 6 11 1 0 0 0 0 6 14 2 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 15 2 0 0 0 0 11 16 2 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 14 18 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 37 1 0 0 0 0 16 20 1 0 0 0 0 16 38 1 0 0 0 0 17 19 2 0 0 0 0 17 39 1 0 0 0 0 18 20 2 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 M END $$$$ DR1650 Z-4828 -OEChem-05042004252D 35 35 0 1 0 0 0 0 0999 V2000 2.0000 0.7321 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7320 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4641 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7321 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 6.3301 1.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2320 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.9641 -0.1340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.8147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 3.2070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 3.2070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.8147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.2571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.2571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9390 -1.3985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9390 -0.6015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0718 0.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3815 0.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.7070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.7070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4892 -1.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4892 -2.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3564 -1.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0467 -1.2120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 11 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 15 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 16 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 17 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 M END $$$$ DR1651 Troglitazone -OEChem-05042004202D 58 61 0 1 0 0 0 0 0999 V2000 12.5384 1.2210 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 -1.9168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4384 -0.5428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.1178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6028 -0.3391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1835 2.8822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1483 1.3839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 -1.4030 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9350 -0.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 0.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9350 -1.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4317 -2.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4383 -0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4383 -0.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9350 -1.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9417 0.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4383 -0.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9417 0.3059 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.9350 -1.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9417 0.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9366 0.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2842 1.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5459 -0.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 0.2223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4226 0.6315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6244 0.6223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8250 -2.0170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5168 -1.6212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8936 -2.5789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7396 -2.8091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9698 -1.9630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 1.1178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.7378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 1.1178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 -2.8822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 -2.8822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 -1.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 -2.4191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3283 -1.1684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0201 -0.7725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6229 -1.9503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6337 0.8556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3226 0.3407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2429 -1.9566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2537 0.8494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7156 1.6339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 31 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 22 1 0 0 0 0 4 18 1 0 0 0 0 4 50 1 0 0 0 0 5 30 2 0 0 0 0 6 31 2 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 7 58 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 24 28 1 0 0 0 0 24 53 1 0 0 0 0 25 29 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 30 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 M END $$$$ DR1652 Troleandomycin -OEChem-05042003592D 124127 0 1 0 0 0 0 0999 V2000 3.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0981 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3302 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5263 1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 2.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6231 -1.0146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5730 -1.0146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8861 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6402 2.7870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 2.7868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0612 1.9399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9082 1.7130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8144 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4344 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17 1 1 6 0 0 0 1 21 1 0 0 0 0 20 2 1 1 0 0 0 29 2 1 1 0 0 0 24 3 1 1 0 0 0 38 3 1 6 0 0 0 4 29 1 0 0 0 0 4 37 1 0 0 0 0 5 23 2 0 0 0 0 27 6 1 6 0 0 0 6 50 1 0 0 0 0 7 35 1 0 0 0 0 7 39 1 0 0 0 0 32 8 1 6 0 0 0 8 52 1 0 0 0 0 9 38 1 0 0 0 0 9 45 1 0 0 0 0 10 39 2 0 0 0 0 43 11 1 1 0 0 0 11 54 1 0 0 0 0 44 12 1 6 0 0 0 12 56 1 0 0 0 0 13 50 2 0 0 0 0 14 52 2 0 0 0 0 15 56 2 0 0 0 0 33 16 1 1 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 6 0 0 0 19 60 1 0 0 0 0 20 22 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 24 1 0 0 0 0 22 30 1 6 0 0 0 22 64 1 0 0 0 0 23 25 1 0 0 0 0 24 28 1 0 0 0 0 24 65 1 0 0 0 0 25 27 1 0 0 0 0 25 34 1 6 0 0 0 25 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 31 1 0 0 0 0 27 70 1 0 0 0 0 28 39 1 0 0 0 0 28 40 1 1 0 0 0 28 71 1 0 0 0 0 29 32 1 0 0 0 0 29 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 31 35 1 0 0 0 0 31 41 1 1 0 0 0 31 76 1 0 0 0 0 32 33 1 0 0 0 0 32 77 1 0 0 0 0 33 36 1 0 0 0 0 33 78 1 0 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 34 81 1 0 0 0 0 35 46 1 6 0 0 0 35 82 1 0 0 0 0 36 37 1 0 0 0 0 36 83 1 0 0 0 0 36 84 1 0 0 0 0 37 47 1 1 0 0 0 37 85 1 0 0 0 0 38 42 1 0 0 0 0 38 86 1 0 0 0 0 40 87 1 0 0 0 0 40 88 1 0 0 0 0 40 89 1 0 0 0 0 41 90 1 0 0 0 0 41 91 1 0 0 0 0 41 92 1 0 0 0 0 42 43 1 0 0 0 0 42 93 1 0 0 0 0 42 94 1 0 0 0 0 43 44 1 0 0 0 0 43 95 1 0 0 0 0 44 45 1 0 0 0 0 44 96 1 0 0 0 0 45 51 1 1 0 0 0 45 97 1 0 0 0 0 46 98 1 0 0 0 0 46 99 1 0 0 0 0 46100 1 0 0 0 0 47101 1 0 0 0 0 47102 1 0 0 0 0 47103 1 0 0 0 0 48104 1 0 0 0 0 48105 1 0 0 0 0 48106 1 0 0 0 0 49107 1 0 0 0 0 49108 1 0 0 0 0 49109 1 0 0 0 0 50 53 1 0 0 0 0 51110 1 0 0 0 0 51111 1 0 0 0 0 51112 1 0 0 0 0 52 55 1 0 0 0 0 53113 1 0 0 0 0 53114 1 0 0 0 0 53115 1 0 0 0 0 54116 1 0 0 0 0 54117 1 0 0 0 0 54118 1 0 0 0 0 55119 1 0 0 0 0 55120 1 0 0 0 0 55121 1 0 0 0 0 56 57 1 0 0 0 0 57122 1 0 0 0 0 57123 1 0 0 0 0 57124 1 0 0 0 0 M END $$$$ DR1653 Tropisetron -OEChem-05042004252D 41 44 0 1 0 0 0 0 0999 V2000 5.9674 -0.4920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 0.0461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4737 3.0872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -3.2582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7014 3.0606 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3019 2.2609 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9650 3.8475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5655 3.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 1.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2297 0.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 0.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4836 3.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -0.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -2.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1911 3.7403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8122 1.5812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4714 4.2053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6221 4.3641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9083 2.5313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0718 3.4056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2007 1.6471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2467 0.8368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3481 0.1573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8481 0.8105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6656 0.3626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5710 3.8419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8698 3.3154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3963 2.6143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -2.4535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -3.8475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.2635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 13 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 37 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 22 1 1 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 23 1 6 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 36 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 M END $$$$ DR1654 Tyropanoic acid -OEChem-05042004202D 40 40 0 1 0 0 0 0 0999 V2000 3.7320 0.4050 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5950 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.4050 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5950 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7320 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.0124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.7027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -3.2027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.5124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -4.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -4.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 2.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 4.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 4.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 15 1 0 0 0 0 3 18 1 0 0 0 0 4 13 1 0 0 0 0 4 37 1 0 0 0 0 5 13 2 0 0 0 0 6 20 2 0 0 0 0 7 16 1 0 0 0 0 7 20 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 14 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 M END $$$$ DR1655 CoQ-10 -OEChem-05042004162D 153153 0 0 0 0 0 0 0999 V2000 2.0000 -15.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -16.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -13.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -15.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -9.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -10.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 10.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 10.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 9.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 11.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -10.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -12.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 12.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -11.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 13.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 13.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -13.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 10.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -10.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 14.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -13.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -13.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 13.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -14.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -14.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -15.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 15.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -13.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 16.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0526 16.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 16.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -16.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -16.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6044 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0029 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3364 4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7349 4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1803 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7817 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9123 6.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5138 5.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -7.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -7.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0685 7.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4670 7.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -5.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -6.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6444 9.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2458 8.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 5.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -6.0600 0.0000 H 0 0 0 0 0 0 0 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1 0 0 0 0 28 33 1 0 0 0 0 28 93 1 0 0 0 0 28 94 1 0 0 0 0 29 35 1 0 0 0 0 29 95 1 0 0 0 0 29 96 1 0 0 0 0 30 31 1 0 0 0 0 30 34 1 0 0 0 0 30 97 1 0 0 0 0 30 98 1 0 0 0 0 31 32 2 0 0 0 0 31 48 1 0 0 0 0 32 99 1 0 0 0 0 33100 1 0 0 0 0 34 42 1 0 0 0 0 34101 1 0 0 0 0 34102 1 0 0 0 0 35 44 2 0 0 0 0 35 49 1 0 0 0 0 36103 1 0 0 0 0 36104 1 0 0 0 0 36105 1 0 0 0 0 37106 1 0 0 0 0 37107 1 0 0 0 0 37108 1 0 0 0 0 38109 1 0 0 0 0 38110 1 0 0 0 0 38111 1 0 0 0 0 39112 1 0 0 0 0 39113 1 0 0 0 0 39114 1 0 0 0 0 40115 1 0 0 0 0 40116 1 0 0 0 0 40117 1 0 0 0 0 41 44 1 0 0 0 0 41 47 1 0 0 0 0 41118 1 0 0 0 0 41119 1 0 0 0 0 42 45 2 0 0 0 0 42120 1 0 0 0 0 43121 1 0 0 0 0 43122 1 0 0 0 0 43123 1 0 0 0 0 44124 1 0 0 0 0 45 46 1 0 0 0 0 45 53 1 0 0 0 0 46 50 1 0 0 0 0 46125 1 0 0 0 0 46126 1 0 0 0 0 47 51 2 0 0 0 0 47 52 1 0 0 0 0 48127 1 0 0 0 0 48128 1 0 0 0 0 48129 1 0 0 0 0 49130 1 0 0 0 0 49131 1 0 0 0 0 49132 1 0 0 0 0 50 57 1 0 0 0 0 50133 1 0 0 0 0 50134 1 0 0 0 0 51 54 1 0 0 0 0 51 58 1 0 0 0 0 52 55 1 0 0 0 0 53135 1 0 0 0 0 53136 1 0 0 0 0 53137 1 0 0 0 0 54 56 1 0 0 0 0 55 56 2 0 0 0 0 57 59 2 0 0 0 0 57138 1 0 0 0 0 58139 1 0 0 0 0 58140 1 0 0 0 0 58141 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 60142 1 0 0 0 0 60143 1 0 0 0 0 60144 1 0 0 0 0 61145 1 0 0 0 0 61146 1 0 0 0 0 61147 1 0 0 0 0 62148 1 0 0 0 0 62149 1 0 0 0 0 62150 1 0 0 0 0 63151 1 0 0 0 0 63152 1 0 0 0 0 63153 1 0 0 0 0 M END $$$$ DR1656 DA-8159 -OEChem-05042003562D 72 75 0 1 0 0 0 0 0999 V2000 7.0468 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 -0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5468 -1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5109 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3769 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -1.4067 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.1808 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1891 -2.3047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5109 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3769 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7728 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4782 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4612 -2.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6448 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6448 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5109 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2429 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2429 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1891 -0.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4998 0.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3769 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4783 0.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4998 -3.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5109 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7890 1.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3769 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3769 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5502 -1.6192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0982 -0.0055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5430 0.6111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6916 0.7921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 0.4546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -0.2992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -1.1243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0502 -1.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8472 -1.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7133 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9162 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8548 -2.2560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3323 -2.9913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0677 -2.5138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3759 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4792 0.8749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8860 0.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9739 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4989 -0.1582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0921 0.3741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9105 -3.4479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6924 -3.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0891 -3.0626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2988 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9003 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3783 1.2194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9816 2.0013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1997 1.6046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5890 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9875 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9969 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3769 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7569 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 1 19 1 0 0 0 0 4 23 1 0 0 0 0 4 33 1 0 0 0 0 5 30 2 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 7 17 1 0 0 0 0 7 51 1 0 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 8 32 1 0 0 0 0 9 24 1 0 0 0 0 9 30 1 0 0 0 0 9 57 1 0 0 0 0 10 24 2 0 0 0 0 10 26 1 0 0 0 0 11 28 2 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 22 53 1 0 0 0 0 23 25 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 29 31 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 31 34 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 35 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 35 36 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 M END $$$$ DR1657 Ulipristal -OEChem-05042003562D 67 71 0 1 0 0 0 0 0999 V2000 8.7010 1.3054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7156 1.9349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -3.0032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 -0.9509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0084 0.3538 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 -1.4509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 0.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 -1.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 -0.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 -0.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2122 -2.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4201 -1.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8184 0.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3142 -3.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4121 -2.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4933 -0.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7313 0.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4767 -3.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5454 -1.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5370 -2.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1521 -1.7961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9355 -1.8702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.0240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.0240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7574 -1.8226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5458 -1.5649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0529 -0.8656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0529 -0.0362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 1.0491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 1.0491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4302 -3.0728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8214 -2.3769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9169 -3.4962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7151 -3.4931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1167 1.7654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9015 -0.4270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1034 -0.4116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4781 -0.0341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2972 0.2787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9844 1.0978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4791 -3.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3408 -0.8363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9338 -1.5230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.8591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.2391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 3.0491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 3.0491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.2391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.0122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 6 0 0 0 1 49 1 0 0 0 0 2 17 2 0 0 0 0 3 27 2 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 1 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 33 1 6 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 34 1 1 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 1 0 0 0 12 41 1 0 0 0 0 13 16 2 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 18 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 27 1 0 0 0 0 23 55 1 0 0 0 0 24 27 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 28 1 0 0 0 0 25 58 1 0 0 0 0 26 29 2 0 0 0 0 26 59 1 0 0 0 0 28 30 2 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 M END $$$$ DR1659 Umeclidinium bromide -OEChem-05042003532D 67 70 0 0 0 0 0 0 0999 V2000 9.3135 5.0213 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 3.7147 3.6861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0429 6.8427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5593 4.6520 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.3005 3.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6994 3.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9278 3.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3227 5.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9582 4.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5858 4.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1887 6.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0076 2.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8181 5.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7148 2.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3004 2.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7840 5.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6806 2.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5593 1.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4559 1.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3346 2.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3878 1.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8521 0.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1630 0.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6274 1.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0088 7.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1290 0.8577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8862 0.8577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2676 8.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2335 8.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5605 8.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4924 9.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8193 9.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7852 9.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5045 2.5887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2934 2.9995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3494 2.8708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1622 2.5201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0180 6.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7798 5.2012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5522 3.9654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1532 4.7318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3915 4.6226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.8306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7704 6.2152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9255 6.5620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7641 6.2356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2005 5.6720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8381 5.2592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4017 5.8228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3136 3.5256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8411 3.1296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1582 1.1455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8570 1.1455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1741 3.1296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9866 1.9842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0126 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0026 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0286 1.9841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0628 6.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6264 7.0475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5674 0.4193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4478 0.4193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6719 7.8879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9616 8.6141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0912 9.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3809 10.1789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9457 10.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 12 1 0 0 0 0 2 50 1 0 0 0 0 3 16 1 0 0 0 0 3 25 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 10 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 11 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 21 1 0 0 0 0 17 51 1 0 0 0 0 18 22 1 0 0 0 0 18 52 1 0 0 0 0 19 23 2 0 0 0 0 19 53 1 0 0 0 0 20 24 2 0 0 0 0 20 54 1 0 0 0 0 21 26 2 0 0 0 0 21 55 1 0 0 0 0 22 27 2 0 0 0 0 22 56 1 0 0 0 0 23 26 1 0 0 0 0 23 57 1 0 0 0 0 24 27 1 0 0 0 0 24 58 1 0 0 0 0 25 28 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 63 1 0 0 0 0 30 32 2 0 0 0 0 30 64 1 0 0 0 0 31 33 2 0 0 0 0 31 65 1 0 0 0 0 32 33 1 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 M CHG 2 1 -1 4 1 M END $$$$ DR1660 Upadacitinib -OEChem-05042004212D 46 49 0 1 0 0 0 0 0999 V2000 2.0000 -4.1496 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3212 -4.6542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5045 -2.8285 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6514 -2.5164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 -0.9353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0583 2.2601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6614 2.0930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 -2.3383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0583 4.2601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2461 4.0648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6050 0.6468 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5997 0.5440 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1998 -0.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8093 -0.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1035 1.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2675 1.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8413 -1.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1035 1.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2563 1.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9244 2.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1923 2.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1923 3.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9244 3.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2461 2.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8257 -3.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6625 3.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9128 -3.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9418 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2937 1.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6624 0.0416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8363 -0.7697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0624 -0.9998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3986 -0.2412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6857 1.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9948 2.1224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1024 2.1302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4835 1.5092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1046 0.8902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5663 0.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4263 -1.9748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 4.0701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0535 1.8661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9767 -3.9343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4441 -3.2887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0535 4.6542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0425 3.2601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 17 2 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 6 16 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 19 1 0 0 0 0 7 20 2 0 0 0 0 8 17 1 0 0 0 0 8 25 1 0 0 0 0 8 40 1 0 0 0 0 9 22 1 0 0 0 0 9 23 2 0 0 0 0 10 22 1 0 0 0 0 10 26 1 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 1 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 29 1 6 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 18 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 19 2 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 23 41 1 0 0 0 0 24 26 2 0 0 0 0 24 42 1 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 46 1 0 0 0 0 M END $$$$ DR1663 Urethane -OEChem-05042004202D 13 12 0 0 0 0 0 0 0999 V2000 4.2690 0.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -0.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -0.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3110 -0.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6910 0.9769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 2 6 2 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 M END $$$$ DR1664 ASA-404 -OEChem-05042003542D 35 37 0 0 0 0 0 0 0999 V2000 5.5301 0.0697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -2.9303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1272 2.6142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0105 1.1243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -0.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -1.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -0.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -1.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 0.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 0.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -1.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -1.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 -1.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2785 1.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -0.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7817 1.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -1.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1387 1.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -2.5850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 -1.7632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2829 -2.5850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0598 1.6844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6692 0.9895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7319 -0.0975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4017 1.0971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7889 1.7242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1618 1.1114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7319 -1.7632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3121 0.6295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.4059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 -0.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6605 2.9303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 11 2 0 0 0 0 3 21 1 0 0 0 0 3 35 1 0 0 0 0 4 21 2 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 15 2 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 19 1 0 0 0 0 15 24 1 0 0 0 0 16 21 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 17 19 2 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 M END $$$$ DR1665 Valbenazine -OEChem-05042004022D 68 70 0 1 0 0 0 0 0999 V2000 4.5923 0.2516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0005 2.7967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7744 1.7726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2564 -1.2726 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.7359 2.7549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4564 -1.2934 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2564 -0.2726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4564 -0.2517 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3624 -1.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3624 0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5923 -1.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1224 -1.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1224 0.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9884 -1.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9884 -0.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 -2.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1063 1.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8984 0.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0044 1.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 1.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9065 1.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8641 1.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8646 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6385 1.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4600 -1.9134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2629 0.5774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4600 0.3682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9688 -2.2862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7670 -2.2770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7670 0.7319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9688 0.7411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3780 -1.2149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9821 -1.9067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7239 -2.2475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5209 -2.2475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2005 -1.8552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5990 -1.1649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5985 -3.4167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5659 1.5727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4317 -0.0819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4200 -2.7643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1963 -3.6121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0441 -3.8358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1562 -3.8315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0022 -3.6013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7720 -2.7552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2702 2.0628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 1.8783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2002 3.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2740 3.0628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3121 2.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 2.0737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 1.2259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2402 0.2607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -0.3617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4802 0.2559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1767 2.7643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4004 3.6121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5526 3.8358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3264 0.7335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1742 0.9571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9506 1.8050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 6 0 0 0 1 23 1 0 0 0 0 2 22 1 0 0 0 0 2 29 1 0 0 0 0 3 24 1 0 0 0 0 3 30 1 0 0 0 0 4 23 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 25 6 1 6 0 0 0 6 55 1 0 0 0 0 6 56 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 1 0 0 0 7 31 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 32 1 1 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 17 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 44 1 0 0 0 0 18 22 1 0 0 0 0 18 45 1 0 0 0 0 19 24 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 54 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 M END $$$$ DR1666 Valdecoxib -OEChem-05042003542D 36 38 0 0 0 0 0 0 0999 V2000 5.6622 -2.1144 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1622 3.4244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6622 -2.1144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6622 -2.1144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1622 3.4244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -3.1144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 1.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 0.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 2.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4712 2.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -1.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 0.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 0.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 2.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 -0.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -0.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4223 2.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 2.8335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 0.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0652 0.6956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 0.6956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0652 -0.9244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -0.9244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2307 1.5747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0119 1.9728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6138 2.7540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 3.4399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 0.7713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 2.9393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 0.2707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 1.3547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1991 -3.4244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1252 -3.4244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 5 1 0 0 0 0 2 10 1 0 0 0 0 5 9 2 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 17 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 13 16 2 0 0 0 0 13 24 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 18 20 1 0 0 0 0 18 30 1 0 0 0 0 19 21 2 0 0 0 0 19 31 1 0 0 0 0 20 22 2 0 0 0 0 20 32 1 0 0 0 0 21 22 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 M END $$$$ DR1667 Valproic acid -OEChem-05042004052D 26 25 0 0 0 0 0 0 0999 V2000 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 26 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 M END $$$$ DR1668 Valsartan -OEChem-05042004222D 61 63 0 1 0 0 0 0 0999 V2000 2.5369 1.4798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.0202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5222 1.5676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1402 1.5676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8312 2.5186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8312 2.5186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.4798 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 2.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 1.7898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.0998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 1.9547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 1.9547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 3.5167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 2.4428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4450 2.4428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 3.2898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 3.5167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 0.0624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 -0.6279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 -2.1028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -1.4126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 -1.4376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 -2.1279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.0998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 1.2898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.1402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 -3.0202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.6402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0230 -3.0202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.8302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 -0.2102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.6402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 -1.8302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4667 3.0202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 56 1 0 0 0 0 2 12 2 0 0 0 0 3 16 2 0 0 0 0 9 4 1 6 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 31 2 0 0 0 0 6 8 2 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 61 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 34 1 0 0 0 0 11 17 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 25 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 23 1 0 0 0 0 20 49 1 0 0 0 0 21 24 2 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 27 31 1 0 0 0 0 28 30 1 0 0 0 0 28 57 1 0 0 0 0 29 32 1 0 0 0 0 29 58 1 0 0 0 0 30 32 2 0 0 0 0 30 59 1 0 0 0 0 32 60 1 0 0 0 0 M END $$$$ DR1669 Vandetanib -OEChem-05042004052D 54 57 0 0 0 0 0 0 0999 V2000 12.3853 -4.0373 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.9214 -3.9972 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 1.0719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9446 -1.9973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -0.4836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 -0.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 0.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8047 -2.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7932 -3.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6765 -2.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6534 -4.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5367 -2.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5251 -3.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.9173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.5623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.5623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 3.4296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 4.1199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.6449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.9546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 4.5122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 4.5122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.9296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.6199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 4.5742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.3473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.5003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.6573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4041 -2.3011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 0.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -1.9627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -1.9627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6837 -1.3974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6462 -4.6372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0772 -2.2236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 26 1 0 0 0 0 3 14 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 24 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 19 1 0 0 0 0 6 23 2 0 0 0 0 7 22 1 0 0 0 0 7 25 1 0 0 0 0 7 47 1 0 0 0 0 8 22 2 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 46 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 27 52 1 0 0 0 0 28 30 2 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 M END $$$$ DR1670 GBR-12909 -OEChem-05042004072D 65 68 0 0 0 0 0 0 0999 V2000 10.6603 -0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -6.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 6.2500 0.0000 C 0 0 0 0 0 0 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0 9.9960 5.9871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1186 8.6523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3267 7.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5662 -10.3389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2978 -9.8557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8146 -9.1241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4120 9.6049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 10.3384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1981 9.8580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 48 1 0 0 0 0 2 26 2 0 0 0 0 3 31 2 0 0 0 0 4 49 1 0 0 0 0 4 58 1 0 0 0 0 5 53 1 0 0 0 0 5 64 1 0 0 0 0 6 53 2 0 0 0 0 7 60 1 0 0 0 0 7 65 1 0 0 0 0 8 60 2 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 26 1 0 0 0 0 10 22 1 0 0 0 0 10 24 1 0 0 0 0 10 31 1 0 0 0 0 11 25 1 0 0 0 0 11 34 1 0 0 0 0 11 85 1 0 0 0 0 12 25 2 0 0 0 0 12 35 1 0 0 0 0 13 29 1 0 0 0 0 13 36 1 0 0 0 0 13 87 1 0 0 0 0 14 29 2 0 0 0 0 14 40 1 0 0 0 0 30 15 1 6 0 0 0 15 53 1 0 0 0 0 15 88 1 0 0 0 0 33 16 1 6 0 0 0 16 60 1 0 0 0 0 16 97 1 0 0 0 0 17 20 1 0 0 0 0 17 25 1 0 0 0 0 17 66 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0 48101 1 0 0 0 0 48102 1 0 0 0 0 50103 1 0 0 0 0 51 52 2 0 0 0 0 51 59 1 0 0 0 0 52 54 1 0 0 0 0 52 58 1 0 0 0 0 54104 1 0 0 0 0 55 59 2 0 0 0 0 55105 1 0 0 0 0 56 61 1 0 0 0 0 56106 1 0 0 0 0 57 62 2 0 0 0 0 57107 1 0 0 0 0 58108 1 0 0 0 0 58109 1 0 0 0 0 59110 1 0 0 0 0 61 63 2 0 0 0 0 61111 1 0 0 0 0 62 63 1 0 0 0 0 62112 1 0 0 0 0 63113 1 0 0 0 0 64114 1 0 0 0 0 64115 1 0 0 0 0 64116 1 0 0 0 0 65117 1 0 0 0 0 65118 1 0 0 0 0 65119 1 0 0 0 0 M END $$$$ DR1677 Vemurafenib -OEChem-05042004092D 51 54 0 0 0 0 0 0 0999 V2000 2.0000 1.3689 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.7242 -0.2458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.7887 -0.8645 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.0744 2.5252 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.9305 -1.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5180 0.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7852 1.3684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7457 -0.4520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -1.9358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.1311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -0.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7027 -0.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3706 -0.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4315 0.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0779 0.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4530 0.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 -1.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0994 0.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7422 1.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3886 1.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3491 -0.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7207 1.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2291 0.2880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4715 0.5357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8442 -1.1115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6019 -1.3592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5531 -1.0414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.4889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3460 -1.1311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3350 -2.5252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9952 1.3706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.9411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4770 -1.1844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9558 -0.4498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2212 0.0290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9133 2.5764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.9889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 8 1 0 0 0 0 2 13 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 7 18 2 0 0 0 0 8 17 1 0 0 0 0 8 38 1 0 0 0 0 9 14 1 0 0 0 0 9 20 1 0 0 0 0 9 41 1 0 0 0 0 10 14 1 0 0 0 0 10 26 2 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 11 19 1 0 0 0 0 12 18 1 0 0 0 0 12 20 2 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 15 27 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 16 23 2 0 0 0 0 17 22 2 0 0 0 0 17 24 1 0 0 0 0 19 21 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 23 28 1 0 0 0 0 24 28 2 0 0 0 0 24 42 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 29 31 1 0 0 0 0 29 48 1 0 0 0 0 30 32 2 0 0 0 0 30 49 1 0 0 0 0 31 33 2 0 0 0 0 31 50 1 0 0 0 0 32 33 1 0 0 0 0 32 51 1 0 0 0 0 M END $$$$ DR1679 Venlafaxine hydrochloride -OEChem-05042004232D 49 49 0 1 0 0 0 0 0999 V2000 3.0068 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9766 5.8410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9766 5.8410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9766 7.5730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 4.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9766 5.8410 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6106 4.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 4.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6106 3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 6.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9766 5.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 6.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 4.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 8.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9766 7.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 6.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 4.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9766 5.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4766 6.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2866 6.3779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3985 5.0576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.3673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9532 4.3673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 5.0576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3985 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9532 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0781 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8751 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0017 7.1055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0017 6.3085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3566 5.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1666 7.2439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1666 4.4380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0135 8.7490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1666 8.9760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9397 8.1290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9766 6.9530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5966 7.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9766 8.1930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7866 7.2439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7866 4.4380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0135 6.3970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7866 7.2439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9397 7.0170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0068 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 49 1 0 0 0 0 2 5 1 0 0 0 0 2 35 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 12 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 18 1 0 0 0 0 14 36 1 0 0 0 0 15 19 2 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 2 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 M END $$$$ DR1681 Verapamil hydrochloride -OEChem-05042004232D 73 73 0 1 0 0 0 0 0999 V2000 5.8360 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 3.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6350 8.4030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6350 10.1350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 9.2690 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.1350 7.5369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 7.5369 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1350 8.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1350 7.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 8.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 8.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 9.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 9.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1350 7.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 6.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1350 9.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 5.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 10.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6350 10.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6350 10.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1350 9.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1350 11.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1350 9.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 5.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1350 11.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6350 10.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 3.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6350 8.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1350 11.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 9.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 6.9264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7176 7.3249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7427 9.0135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0524 8.6150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5274 7.7924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2176 8.1909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3110 8.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 9.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6910 9.5739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5790 9.5739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 9.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9590 8.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 6.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 6.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0274 8.6584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7176 9.0569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 4.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1720 10.4450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 10.6719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 9.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7427 10.7456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0524 10.3471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8250 8.7320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8250 11.5380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 5.5739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4450 11.5380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6910 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 2.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3110 3.5739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6350 7.7830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2550 8.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6350 9.0230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6719 10.6910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4450 11.5380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5981 11.3110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8360 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 73 1 0 0 0 0 2 20 1 0 0 0 0 2 29 1 0 0 0 0 3 24 1 0 0 0 0 3 32 1 0 0 0 0 4 28 1 0 0 0 0 4 33 1 0 0 0 0 5 31 1 0 0 0 0 5 34 1 0 0 0 0 6 13 1 0 0 0 0 6 19 1 0 0 0 0 6 22 1 0 0 0 0 7 16 3 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 17 20 1 0 0 0 0 17 48 1 0 0 0 0 18 21 2 0 0 0 0 18 49 1 0 0 0 0 19 23 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 24 2 0 0 0 0 21 24 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 25 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 58 1 0 0 0 0 27 30 2 0 0 0 0 27 59 1 0 0 0 0 28 31 2 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 31 1 0 0 0 0 30 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 M END $$$$ DR1682 RSD-1235 -OEChem-05042004322D 56 58 0 1 0 0 0 0 0999 V2000 7.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5054 -1.7681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8418 -2.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0327 -1.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5109 -1.6636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0109 -0.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5318 -2.9437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3433 -2.7712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9679 -0.3889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4127 -1.0055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -4.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -4.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7331 -2.2424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5773 -0.5454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8193 -0.2079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8698 -1.2665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 1 0 0 0 1 16 1 0 0 0 0 14 2 1 1 0 0 0 2 45 1 0 0 0 0 3 21 1 0 0 0 0 3 24 1 0 0 0 0 4 23 1 0 0 0 0 4 25 1 0 0 0 0 6 5 1 6 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 48 1 0 0 0 0 20 22 2 0 0 0 0 20 49 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 M END $$$$ DR1683 SCH-417690 -OEChem-05042004042D 76 79 0 1 0 0 0 0 0999 V2000 6.6962 6.0311 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.6651 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 4.2990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.6651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2320 -3.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.1651 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.7320 2.1651 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.7320 -2.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -6.0311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 -5.1651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -0.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 -1.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2320 -1.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.1651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2320 -3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -4.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2320 -5.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2320 -5.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 -3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -6.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -0.6229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6244 -0.2244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7571 -1.3024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7571 -2.0995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.7727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.0825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.0825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.7727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.5574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.2477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7070 -2.0995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7070 -1.3024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1494 -2.7790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8397 -3.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 0.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.8719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.4751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.6281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 3.7727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 3.0824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.9751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.7851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 5.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 5.4751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 4.6281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2320 -5.7851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8520 -5.1651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2320 -4.5451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 -3.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9220 -2.8961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 -3.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 -6.5680 0.0000 H 0 0 0 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0 0 0 0 29 65 1 0 0 0 0 30 33 1 0 0 0 0 30 66 1 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 36 73 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 38 76 1 0 0 0 0 M END $$$$ DR1684 Vilanterol -OEChem-05042003512D 65 66 0 1 0 0 0 0 0999 V2000 12.9292 6.4050 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 6.4050 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 4.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -8.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -6.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -6.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -7.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -7.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 5.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 6.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 6.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 6.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 7.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 7.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 8.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9451 -1.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3437 -0.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6550 -0.5124 0.0000 H 0 0 0 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1.2745 5.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6067 5.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6616 4.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9639 4.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0662 7.0918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2691 7.0918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1910 5.2245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5896 4.5342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1442 6.0091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7457 6.6994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2691 4.1418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0662 4.1418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3341 7.0918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5370 7.0918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6710 5.6418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4681 5.6418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6020 7.0918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8050 7.0918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9390 5.6418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7360 5.6418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2657 5.7368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8627 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11.9624 5.7427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5605 3.2427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9624 10.8702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5605 8.3702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9110 4.3836 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.9905 5.3842 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.1182 8.8740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0200 11.6073 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.4507 4.8839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8253 4.1893 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1141 3.3004 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3650 4.6896 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6539 3.8006 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0656 5.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0284 3.1060 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7874 6.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6222 5.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4232 2.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7016 6.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4887 2.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2856 3.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5744 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3970 3.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4985 7.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9415 5.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7540 1.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3271 6.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1240 8.0511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0382 7.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8149 9.0022 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6465 1.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7660 9.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9239 9.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3609 8.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9773 0.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0912 2.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2200 10.2022 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6149 10.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9110 11.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0689 11.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6855 8.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9492 10.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6208 10.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3145 9.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8122 12.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7508 11.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9392 11.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3053 9.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0540 7.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5112 12.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9250 10.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6058 9.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3290 13.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8284 4.2427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.6945 4.7427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8284 9.3702 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.6945 9.8702 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9624 4.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5605 4.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9624 9.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5605 9.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5626 4.9977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1965 4.5129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6419 6.1482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8245 6.4907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6349 2.9771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3890 5.8471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0397 5.0601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8049 1.8607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9706 2.6404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6803 2.0161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9038 4.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7381 3.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 2.3393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8920 7.4854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0198 4.5704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1331 5.1036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5312 5.8848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7499 6.2829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2933 2.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3392 1.1454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2148 1.1913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9335 6.8389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7984 8.6920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3724 9.1823 0.0000 H 0 0 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0 0 0 0 0 0 0 6.6732 7.3651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0216 7.9518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8259 11.9858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0920 12.7371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5115 11.4378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 9.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9386 13.6163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2160 14.1129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7194 13.3903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2915 3.9327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2314 5.0527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3654 9.0602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2314 10.1802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2915 2.9327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2314 6.0527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2915 8.0602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2314 11.1802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5594 4.5527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9634 4.4327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5594 9.6802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9634 9.5602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31 1 1 6 0 0 0 1 47 1 0 0 0 0 29 2 1 6 0 0 0 2 92 1 0 0 0 0 3 39 1 0 0 0 0 3 52 1 0 0 0 0 4 39 2 0 0 0 0 5 45 1 0 0 0 0 5 57 1 0 0 0 0 6 47 2 0 0 0 0 7 50 1 0 0 0 0 7 65 1 0 0 0 0 8 50 2 0 0 0 0 70 9 1 1 0 0 0 9136 1 0 0 0 0 71 10 1 1 0 0 0 10137 1 0 0 0 0 72 11 1 1 0 0 0 11138 1 0 0 0 0 73 12 1 1 0 0 0 12139 1 0 0 0 0 13 74 1 0 0 0 0 13140 1 0 0 0 0 14 75 1 0 0 0 0 14141 1 0 0 0 0 15 76 1 0 0 0 0 15142 1 0 0 0 0 16 77 1 0 0 0 0 16143 1 0 0 0 0 17 74 2 0 0 0 0 18 75 2 0 0 0 0 19 76 2 0 0 0 0 20 77 2 0 0 0 0 21 26 1 0 0 0 0 21 33 1 0 0 0 0 21 37 1 0 0 0 0 22 28 1 0 0 0 0 22 35 1 0 0 0 0 22 41 1 0 0 0 0 23 49 1 0 0 0 0 23 60 1 0 0 0 0 23111 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 24 61 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 25 30 1 6 0 0 0 25 32 1 0 0 0 0 26 27 1 0 0 0 0 26 78 1 1 0 0 0 27 31 1 0 0 0 0 27 34 1 1 0 0 0 27 36 1 0 0 0 0 28 29 1 0 0 0 0 28 79 1 6 0 0 0 29 31 1 0 0 0 0 29 39 1 0 0 0 0 30 33 1 0 0 0 0 30 80 1 0 0 0 0 30 81 1 0 0 0 0 31 82 1 0 0 0 0 32 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0 0 64 68 1 0 0 0 0 64121 1 0 0 0 0 65122 1 0 0 0 0 65123 1 0 0 0 0 65124 1 0 0 0 0 66 69 1 0 0 0 0 66125 1 0 0 0 0 66126 1 0 0 0 0 67 68 2 0 0 0 0 67127 1 0 0 0 0 68128 1 0 0 0 0 69129 1 0 0 0 0 69130 1 0 0 0 0 69131 1 0 0 0 0 70 71 1 0 0 0 0 70 74 1 0 0 0 0 70132 1 0 0 0 0 71 75 1 0 0 0 0 71133 1 0 0 0 0 72 73 1 0 0 0 0 72 76 1 0 0 0 0 72134 1 0 0 0 0 73 77 1 0 0 0 0 73135 1 0 0 0 0 M END $$$$ DR1697 AY-27,255 -OEChem-05042004112D 52 56 0 1 0 0 0 0 0999 V2000 6.3474 1.7715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2134 0.2715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8393 -1.2354 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.4814 -0.7285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7493 0.2715 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7493 -0.7285 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8911 0.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6153 -1.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0256 0.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7493 1.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8313 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0.1899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 1.1638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9614 1.8541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2213 -2.1662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6177 -2.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6153 1.3915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3361 -3.2738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1343 -3.2707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1933 2.3084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3464 2.0815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5733 1.2345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8352 -3.8109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4269 -0.9242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4944 -3.7910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2956 -2.3379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4255 1.6889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8240 2.3791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8334 3.2715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2134 3.8915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5934 3.2715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 25 1 0 0 0 0 2 20 2 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 8 1 0 0 0 0 4 16 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 6 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 6 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 13 2 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 19 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 18 22 2 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M END $$$$ DR1698 Vismodegib -OEChem-05042004022D 41 43 0 0 0 0 0 0 0999 V2000 2.0000 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 21 1 0 0 0 0 3 4 2 0 0 0 0 3 5 2 0 0 0 0 3 9 1 0 0 0 0 3 19 1 0 0 0 0 6 17 2 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 7 32 1 0 0 0 0 8 22 1 0 0 0 0 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7.4317 -3.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4450 0.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4450 0.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9483 1.1659 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4450 0.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9483 1.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4517 2.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4517 2.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4516 2.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9550 2.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9550 2.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4583 3.7543 0.0000 C 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 2.8469 -3.2912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9526 2.2625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5750 2.8801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9574 3.5025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9965 4.0622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1504 4.2924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9202 3.4464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 2 24 1 0 0 0 0 2 81 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 6 0 0 0 4 6 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 9 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 8 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 1 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 12 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 13 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 14 2 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 15 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0 0 8.0622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4824 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4824 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3885 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3885 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6383 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8783 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 -1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 -1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3004 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4534 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6804 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4752 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4752 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9242 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9242 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 2 0 0 0 0 2 28 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 3 34 1 0 0 0 0 4 6 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 10 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 13 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 15 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 13 16 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 58 1 0 0 0 0 16 19 1 0 0 0 0 16 59 1 0 0 0 0 16 60 1 0 0 0 0 17 61 1 0 0 0 0 17 62 1 0 0 0 0 17 63 1 0 0 0 0 18 64 1 0 0 0 0 18 65 1 0 0 0 0 18 66 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 67 1 0 0 0 0 21 68 1 0 0 0 0 21 69 1 0 0 0 0 21 70 1 0 0 0 0 22 23 1 0 0 0 0 22 71 1 0 0 0 0 22 72 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 30 2 0 0 0 0 27 28 1 0 0 0 0 27 31 2 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 32 1 0 0 0 0 30 76 1 0 0 0 0 31 33 1 0 0 0 0 31 77 1 0 0 0 0 32 33 2 0 0 0 0 32 78 1 0 0 0 0 33 79 1 0 0 0 0 M END $$$$ DR1705 Vonoprazan -OEChem-05042003572D 40 42 0 0 0 0 0 0 0999 V2000 6.4302 0.2526 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9380 -1.0262 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7392 1.2037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1212 -0.6985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4791 0.5616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 2.2172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5402 -1.3436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -0.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 1.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1701 1.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8611 0.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -1.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 2.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3812 -0.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -1.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 -1.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1244 0.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5891 -1.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -2.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 -2.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -3.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0754 0.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2833 -0.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5345 2.0143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2714 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1396 2.5935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4114 2.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0730 -1.2162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 1.6508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9955 1.2192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1284 -1.4494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2671 -2.8362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0730 -2.8362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -3.6462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 3.3906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 3.5278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 2.6618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5362 0.7186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8730 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 13 1 0 0 0 0 6 22 1 0 0 0 0 6 30 1 0 0 0 0 7 18 1 0 0 0 0 7 24 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 16 29 1 0 0 0 0 17 23 2 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 21 1 0 0 0 0 19 33 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 M END $$$$ DR1708 Vorapaxar sulfate -OEChem-05042003512D 76 79 0 1 0 0 0 0 0999 V2000 5.1211 0.8660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.3960 13.9957 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.9258 5.4957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6529 3.7404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2678 4.4649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1280 5.9682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9871 1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2551 0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6211 1.7320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6211 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9998 4.4715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7979 9.4957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6639 5.9957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6639 4.9957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3960 5.9957 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5299 6.4957 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3960 4.9957 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5299 4.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7700 6.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7700 4.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3422 6.3004 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8639 4.9749 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8639 6.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3422 4.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5299 7.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6529 7.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6639 7.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1319 4.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6639 8.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5299 9.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3998 4.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5299 10.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7979 10.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6639 10.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 4.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6639 11.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5299 12.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7979 12.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5299 13.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7979 13.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6639 13.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6705 6.8457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6705 4.1457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4859 6.8409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0669 6.8057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4859 4.1505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1314 4.0207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9285 4.0207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1746 7.0001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3764 7.0094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3764 3.9820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1746 3.9912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9547 6.3966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3264 5.2838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6548 6.6002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2530 5.9104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0669 7.8057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2422 7.0583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8455 7.8403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0635 7.4436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0022 3.8515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1270 7.6857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0669 9.1857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7965 5.4380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9995 5.4349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0669 10.8057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2610 10.8057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2237 4.9939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8478 3.9224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0669 12.1857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2610 12.1857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2610 13.8057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6639 14.6157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5240 1.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7181 0.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 1 10 2 0 0 0 0 2 39 1 0 0 0 0 3 21 1 0 0 0 0 3 24 1 0 0 0 0 4 24 2 0 0 0 0 5 28 1 0 0 0 0 5 31 1 0 0 0 0 6 28 2 0 0 0 0 7 75 1 0 0 0 0 8 76 1 0 0 0 0 22 11 1 6 0 0 0 11 28 1 0 0 0 0 11 61 1 0 0 0 0 12 29 2 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 13 42 1 6 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 14 43 1 1 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 15 44 1 1 0 0 0 16 25 1 6 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 17 46 1 1 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 23 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 22 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 26 1 1 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 25 27 2 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 29 1 0 0 0 0 27 62 1 0 0 0 0 29 30 1 0 0 0 0 30 32 2 0 0 0 0 30 63 1 0 0 0 0 31 35 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 34 1 0 0 0 0 32 66 1 0 0 0 0 33 34 2 0 0 0 0 33 67 1 0 0 0 0 34 36 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 71 1 0 0 0 0 38 40 2 0 0 0 0 38 72 1 0 0 0 0 39 41 2 0 0 0 0 40 41 1 0 0 0 0 40 73 1 0 0 0 0 41 74 1 0 0 0 0 M END $$$$ DR1709 Voriconazole -OEChem-05042004282D 39 41 0 1 0 0 0 0 0999 V2000 2.0000 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7026 -0.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1808 -0.3364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5116 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6808 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2070 0.8985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5716 -0.0989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4220 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6405 1.0132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 -1.7688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 18 1 0 0 0 0 3 22 1 0 0 0 0 10 4 1 1 0 0 0 4 32 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 21 1 0 0 0 0 6 15 2 0 0 0 0 6 24 1 0 0 0 0 7 25 2 0 0 0 0 8 21 2 0 0 0 0 8 25 1 0 0 0 0 9 23 1 0 0 0 0 9 24 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 1 0 0 0 11 15 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 33 1 0 0 0 0 18 23 2 0 0 0 0 19 22 2 0 0 0 0 19 34 1 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 M END $$$$ DR1710 Vorinostat -OEChem-05042004172D 39 39 0 0 0 0 0 0 0999 V2000 4.5981 -2.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.5124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.2027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.9873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.0124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.7027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 13 2 0 0 0 0 3 5 1 0 0 0 0 3 39 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 4 32 1 0 0 0 0 5 13 1 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 16 18 2 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 M END $$$$ DR1712 Vortioxetine hydrobromide -OEChem-05042004202D 45 46 0 0 0 0 0 0 0999 V2000 3.1048 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 5.1200 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 6.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 8.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2565 6.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6550 6.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8112 6.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2097 6.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6550 8.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2565 7.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2097 7.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8112 8.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 8.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1360 4.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1360 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8890 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6490 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 3.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 2.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1048 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 45 1 0 0 0 0 2 10 1 0 0 0 0 2 15 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 31 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 17 20 2 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 M END $$$$ DR1713 Voxelotor -OEChem-05042004282D 44 46 0 0 0 0 0 0 0999 V2000 7.1013 0.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5654 0.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6994 2.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 -2.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 0.7694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -1.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5352 -0.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2353 0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9673 0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8334 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9673 -0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6994 0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8334 -1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6994 -0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8334 1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2039 -0.5945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -1.2177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5392 -2.0933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 -2.1392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 0.0977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4063 0.5753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9288 -0.1601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9019 -1.1268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8367 -0.2055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6338 -0.2055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3676 -2.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9062 2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 2.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1003 2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4304 -1.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8334 -1.8506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2363 -1.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2964 2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1023 0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 19 1 0 0 0 0 2 22 1 0 0 0 0 2 44 1 0 0 0 0 3 25 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 15 2 0 0 0 0 6 9 1 0 0 0 0 6 18 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 12 2 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 25 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 M END $$$$ DR1714 Voxilaprevir -OEChem-05042004302D 112118 0 1 0 0 0 0 0999 V2000 8.2484 -5.1969 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.3991 -1.4551 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.9671 -0.4807 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8253 3.3450 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1182 2.6379 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3789 -3.3958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0752 -5.7594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4216 -4.6343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 1.3791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4330 -2.6657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -1.6209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5841 -2.4869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.1209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4682 5.9242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5040 -1.7422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8109 -4.3701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -0.6209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -1.6209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 2.8791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.8791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9387 -2.6428 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8393 -2.2080 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7655 -3.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6858 -6.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7853 -6.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8591 -5.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3762 -3.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4018 -1.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0720 -0.7679 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1206 -6.9242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5714 0.0971 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5067 -1.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 0.8791 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9501 -0.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.1209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6200 -0.6209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5686 0.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6197 0.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -1.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -0.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -2.1209 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2181 -3.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1312 -0.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -0.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 0.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 2.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -4.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 -3.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2181 -3.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 1.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 2.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 2.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 3.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 4.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5922 4.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8001 5.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6002 5.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6981 5.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4720 6.9242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4247 -2.4123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5110 -3.7707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3665 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1684 -6.5207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9538 -7.0550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1135 -4.8957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2581 -5.3087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8528 -1.2296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6714 -1.9396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4292 -4.4159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7045 -1.2672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -7.1938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3901 -7.4826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6789 -6.6547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9010 -0.4280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 1.7291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1622 -0.7035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5607 -0.0132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 0.7291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7700 -0.6210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1340 0.4253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4162 0.7718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8319 0.9621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0092 0.4872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9535 -1.0958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7506 -1.0958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4820 -2.5459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6186 -1.0047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4800 -1.1685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6438 -0.3071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4301 -0.7035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8287 -0.0132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8151 -1.3109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0060 1.4617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6075 0.7715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -4.7409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8381 -4.1209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 -3.7409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8381 -3.1209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 -2.5009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2181 -2.5009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -3.1209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2181 -3.7409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2962 0.7965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6947 1.4868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1255 4.0698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2596 5.7244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6957 6.5684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0920 6.9218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4744 7.5442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8520 6.9266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 1 16 1 0 0 0 0 1 24 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 53 1 0 0 0 0 5 53 1 0 0 0 0 6 27 2 0 0 0 0 9 33 1 0 0 0 0 9 47 1 0 0 0 0 10 32 2 0 0 0 0 11 36 1 0 0 0 0 11 46 1 0 0 0 0 12 39 2 0 0 0 0 13 46 2 0 0 0 0 14 58 1 0 0 0 0 14 60 1 0 0 0 0 21 15 1 1 0 0 0 15 32 1 0 0 0 0 15 68 1 0 0 0 0 16 27 1 0 0 0 0 16 70 1 0 0 0 0 17 29 1 0 0 0 0 17 34 1 0 0 0 0 17 39 1 0 0 0 0 18 41 1 0 0 0 0 18 46 1 0 0 0 0 18 93 1 0 0 0 0 19 47 2 0 0 0 0 19 54 1 0 0 0 0 20 52 2 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 6 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 30 1 0 0 0 0 25 26 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 28 69 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 1 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 31 33 1 0 0 0 0 31 37 1 1 0 0 0 31 75 1 0 0 0 0 33 34 1 0 0 0 0 33 76 1 1 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 35 36 1 0 0 0 0 35 38 1 0 0 0 0 35 40 1 0 0 0 0 35 79 1 6 0 0 0 36 38 1 0 0 0 0 36 80 1 1 0 0 0 37 43 1 0 0 0 0 37 81 1 0 0 0 0 37 82 1 0 0 0 0 38 83 1 0 0 0 0 38 84 1 0 0 0 0 39 41 1 0 0 0 0 40 44 1 0 0 0 0 40 85 1 0 0 0 0 40 86 1 0 0 0 0 41 42 1 0 0 0 0 41 87 1 1 0 0 0 42 48 1 0 0 0 0 42 49 1 0 0 0 0 42 50 1 0 0 0 0 43 88 1 0 0 0 0 43 89 1 0 0 0 0 43 90 1 0 0 0 0 44 45 1 0 0 0 0 44 91 1 0 0 0 0 44 92 1 0 0 0 0 45 51 1 0 0 0 0 45 94 1 0 0 0 0 45 95 1 0 0 0 0 47 52 1 0 0 0 0 48 96 1 0 0 0 0 48 97 1 0 0 0 0 48 98 1 0 0 0 0 49 99 1 0 0 0 0 49100 1 0 0 0 0 49101 1 0 0 0 0 50102 1 0 0 0 0 50103 1 0 0 0 0 50104 1 0 0 0 0 51 53 1 0 0 0 0 51105 1 0 0 0 0 51106 1 0 0 0 0 52 53 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 55 57 1 0 0 0 0 56 58 2 0 0 0 0 56107 1 0 0 0 0 57 59 2 0 0 0 0 57108 1 0 0 0 0 58 59 1 0 0 0 0 59109 1 0 0 0 0 60110 1 0 0 0 0 60111 1 0 0 0 0 60112 1 0 0 0 0 M END $$$$ DR1717 Warfarin sodium -OEChem-05042003582D 39 40 0 1 0 0 0 0 0999 V2000 3.8000 1.2673 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 4.6660 -2.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.7673 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3981 -2.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.2327 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5321 -0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1860 1.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 0.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7272 -2.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 0.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -2.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5331 -0.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -2.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8841 2.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6441 2.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5331 -2.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 3 10 1 0 0 0 0 4 12 2 0 0 0 0 5 13 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 14 28 1 0 0 0 0 15 19 2 0 0 0 0 15 29 1 0 0 0 0 16 20 2 0 0 0 0 17 23 1 0 0 0 0 17 30 1 0 0 0 0 18 22 2 0 0 0 0 18 31 1 0 0 0 0 19 22 1 0 0 0 0 19 32 1 0 0 0 0 20 24 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 24 2 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 M CHG 2 1 1 3 -1 M END $$$$ DR1718 WIN 55212-2 -OEChem-05042004172D 58 63 0 1 0 0 0 0 0999 V2000 7.0059 -3.1752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3360 -2.6752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5707 1.4990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0059 -1.1752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6040 -1.6752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8719 -1.6752 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7379 -1.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1399 -1.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8719 -2.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6408 -0.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2459 -1.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6472 -0.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1399 -2.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4700 -1.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6040 -2.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2113 0.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3360 -1.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4700 -3.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3399 -1.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2459 -3.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1094 0.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3399 -2.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1104 0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5726 1.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6491 -0.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5736 1.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0673 2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6501 -0.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1123 0.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5140 3.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4733 3.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8719 -1.0552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1365 -0.7003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3394 -0.7003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0840 -3.2578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4825 -2.5676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8685 -0.7003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0715 -0.7003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9934 -2.5676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3919 -3.2578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7205 0.2166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5650 1.0796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7021 0.9241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9466 -1.7829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5481 -1.0926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0715 -3.6502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8685 -3.6502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -1.3424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2531 -3.8298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -3.0081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9825 -0.8424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6870 2.3476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3641 -0.9139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4929 0.4519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3810 2.2015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8021 3.7589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1379 3.6853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 21 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 6 0 0 0 6 9 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 21 1 0 0 0 0 13 20 2 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 18 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 22 2 0 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 28 1 0 0 0 0 25 52 1 0 0 0 0 26 29 1 0 0 0 0 26 30 2 0 0 0 0 27 31 1 0 0 0 0 27 53 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 32 1 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 M END $$$$ DR1719 Xanthine -OEChem-05042003532D 15 16 0 0 0 0 0 0 0999 V2000 3.7320 1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.6147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.9947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 1.2040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 11 15 1 0 0 0 0 M END $$$$ DR1720 Ximelagatran -OEChem-05042004312D 69 71 0 1 0 0 0 0 0999 V2000 8.0000 -3.0889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4909 -1.2570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -5.6870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.9550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6248 6.2430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -2.2229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -3.9550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6248 0.2430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3569 5.2430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6248 5.2430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -4.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -3.9550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5000 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -4.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -6.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7588 -1.2570 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0000 -6.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5341 -1.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7929 -0.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -3.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6248 -0.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -4.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -4.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4909 0.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4909 1.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3569 2.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6248 2.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3569 3.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6248 3.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4909 3.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4909 4.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3800 -4.8210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1900 -3.4180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0250 -5.2885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0250 -6.0855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5826 -4.6089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8923 -4.2104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2507 -1.6344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4174 -6.7651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1077 -7.1636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9750 -6.0855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9750 -5.2885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8923 -7.1636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5826 -6.7651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9352 -1.8036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3736 -2.5630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 -0.3993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1940 -0.8377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1900 -3.4180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8923 -5.4316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5826 -5.0330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0879 0.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7029 0.1604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1014 0.8507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8938 1.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0879 1.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 -5.0764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 -5.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8938 3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0879 3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -7.0900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -6.8630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3569 5.8630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8938 4.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0879 6.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 22 2 0 0 0 0 3 24 1 0 0 0 0 3 29 1 0 0 0 0 4 24 2 0 0 0 0 5 10 1 0 0 0 0 5 69 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 6 21 1 0 0 0 0 12 7 1 1 0 0 0 7 23 1 0 0 0 0 7 52 1 0 0 0 0 8 22 1 0 0 0 0 8 25 1 0 0 0 0 8 55 1 0 0 0 0 9 34 1 0 0 0 0 9 67 1 0 0 0 0 9 68 1 0 0 0 0 10 34 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 12 21 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 18 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 1 0 0 0 17 41 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 30 1 0 0 0 0 27 58 1 0 0 0 0 28 31 2 0 0 0 0 28 59 1 0 0 0 0 29 33 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 32 2 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 31 63 1 0 0 0 0 32 34 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 M END $$$$ DR1722 Yohimbine -OEChem-05042004302D 52 56 0 1 0 0 0 0 0999 V2000 9.3042 -2.0697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5596 -2.5737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2860 -1.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9654 2.1163 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.5124 0.9988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6200 0.1532 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3170 0.9273 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6028 0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2962 1.3731 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9393 -0.8837 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9875 1.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3816 0.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9988 -1.1175 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7248 -0.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3181 1.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6564 3.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0091 2.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6782 3.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2616 -1.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0150 2.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7086 1.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3334 3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6994 1.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3191 3.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8820 -3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0440 -0.4718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8784 1.5655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9878 0.2992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5748 -0.2417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7226 0.7459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 -0.7467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6005 2.0080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0011 2.5353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9946 0.8107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3953 1.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6050 -1.2476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1078 -0.7988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2708 -0.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2703 3.1536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6780 3.6869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9105 3.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1524 3.6038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5113 0.3788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9101 -2.2010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5313 3.8966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5152 0.7601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9056 3.5626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3942 1.9838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -2.8888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4618 -3.7649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3379 -3.7292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13 1 1 6 0 0 0 1 45 1 0 0 0 0 2 19 1 0 0 0 0 2 26 1 0 0 0 0 3 19 2 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 5 15 1 0 0 0 0 5 21 1 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 6 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 28 1 1 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 15 1 0 0 0 0 9 31 1 6 0 0 0 10 13 1 0 0 0 0 10 19 1 6 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 24 25 2 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M END $$$$ DR1723 Zafirlukast -OEChem-05042004202D 74 78 0 0 0 0 0 0 0999 V2000 15.2389 2.0646 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -0.6723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -2.1723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6570 1.9840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6176 0.1635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0327 3.0431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4451 1.0861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7250 -2.4770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -0.6723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2604 1.8584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -1.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -0.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4782 -2.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -1.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 -1.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7250 -0.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 -2.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -1.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0357 0.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -0.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3087 -1.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -2.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -2.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0142 0.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0357 -3.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3249 1.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6821 -0.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3034 1.4459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9712 0.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6606 -0.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9497 0.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2174 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8853 1.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9677 2.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5281 3.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8638 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5746 0.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5066 3.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1744 2.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1026 -1.5100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9791 -0.2286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1675 -0.4011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5430 -2.7834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0982 -2.1668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -1.0479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -1.8731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 -2.6269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6916 -2.9644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0151 0.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4219 0.1703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -0.0523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -0.0523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9287 -1.6723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -3.2923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5098 -2.4823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4464 -3.6202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2283 -4.0169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6250 -3.2349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4894 -1.0444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4960 2.0352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0746 -0.7104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8463 2.3198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5570 2.7419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1603 3.5238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3784 3.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1140 3.6828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2778 1.2712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9853 0.7686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3820 -0.0133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1639 0.3834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6992 4.0169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7811 2.8111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 10 1 0 0 0 0 1 34 1 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 3 16 2 0 0 0 0 4 28 1 0 0 0 0 4 36 1 0 0 0 0 5 33 2 0 0 0 0 8 19 1 0 0 0 0 8 23 1 0 0 0 0 8 27 1 0 0 0 0 9 16 1 0 0 0 0 9 20 1 0 0 0 0 9 53 1 0 0 0 0 10 33 1 0 0 0 0 10 64 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 42 1 0 0 0 0 12 14 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 15 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 20 22 2 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 2 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 30 1 0 0 0 0 29 32 2 0 0 0 0 29 61 1 0 0 0 0 30 31 2 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 63 1 0 0 0 0 34 35 1 0 0 0 0 34 37 2 0 0 0 0 35 38 2 0 0 0 0 35 39 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 37 40 1 0 0 0 0 37 68 1 0 0 0 0 38 41 1 0 0 0 0 38 69 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 40 41 2 0 0 0 0 40 73 1 0 0 0 0 41 74 1 0 0 0 0 M END $$$$ DR1724 Zalcitabine -OEChem-05042004012D 28 29 0 1 0 0 0 0 0999 V2000 3.6750 -0.8613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5471 -3.5349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.2265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0570 -0.8613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.8123 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9538 -2.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4184 0.0080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7470 -0.3244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4906 -1.1135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7596 -1.9412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4308 -2.4290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9784 -1.7154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 -2.9681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3845 -2.1754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.5365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9115 -4.0365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.0365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 4.0365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 26 1 0 0 0 0 3 13 2 0 0 0 0 7 4 1 6 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 13 1 0 0 0 0 5 15 2 0 0 0 0 6 15 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 6 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 12 24 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 M END $$$$ DR1725 Zaleplon -OEChem-05042004202D 38 40 0 0 0 0 0 0 0999 V2000 4.5981 -4.1029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2764 0.5924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8977 4.1029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2764 2.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 1.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5870 3.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.7929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.6279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.6279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.7929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.4129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.5871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.0660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.1398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.2071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4800 1.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -3.5660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.4129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -4.6398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 14 1 0 0 0 0 4 21 2 0 0 0 0 5 14 1 0 0 0 0 5 20 2 0 0 0 0 6 23 3 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 16 2 0 0 0 0 10 24 1 0 0 0 0 11 18 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 15 2 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 14 19 2 0 0 0 0 15 29 1 0 0 0 0 16 20 1 0 0 0 0 16 30 1 0 0 0 0 17 22 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 M END $$$$ DR1726 Zaltoprofen -OEChem-05042004202D 35 37 0 1 0 0 0 0 0999 V2000 7.9836 -1.3828 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9176 1.7088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4561 -0.4346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6293 -1.7088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8602 0.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1006 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1462 -0.0557 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.4836 0.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0827 -0.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8697 0.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3324 -1.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4837 0.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1071 0.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8846 -0.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9275 0.9201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4105 -0.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0976 0.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6372 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8666 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6349 -1.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5545 0.1293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6216 1.4123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9251 1.0769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7387 0.9544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -1.7931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4751 -2.2719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5324 1.0557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7918 1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3225 0.7844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2286 0.9544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4922 -2.2719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4584 -0.1692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0877 -1.7932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 12 2 0 0 0 0 3 17 1 0 0 0 0 3 35 1 0 0 0 0 4 17 2 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 22 1 0 0 0 0 8 12 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 13 1 0 0 0 0 10 25 1 0 0 0 0 11 13 2 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 19 2 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 18 20 1 0 0 0 0 18 31 1 0 0 0 0 19 21 1 0 0 0 0 19 32 1 0 0 0 0 20 21 2 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 M END $$$$ DR1727 Zanubrutinib -OEChem-05042003562D 64 68 0 1 0 0 0 0 0999 V2000 3.7320 -3.7944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 3.6670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 1.7056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.9008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 4.2051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7056 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 -0.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 2.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 1.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 1.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 3.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 2.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 2.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 0.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 1.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 0.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -0.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 0.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -0.8925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2619 -0.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -0.8925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1299 0.2806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.9021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.2118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -0.2118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.9021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.3132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.6868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.6868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -2.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 2.7882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 2.0979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.3256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 3.1085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 0.3026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5137 4.7944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7144 4.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.1044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -5.1044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 3.1085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 0.3026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6419 -0.0265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0719 1.3765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4519 -1.4295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8819 -0.0265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0719 -1.4295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 22 2 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 20 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 50 1 0 0 0 0 7 19 2 0 0 0 0 8 22 1 0 0 0 0 8 54 1 0 0 0 0 8 55 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 1 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 15 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 16 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 23 26 2 0 0 0 0 23 51 1 0 0 0 0 24 27 1 0 0 0 0 24 52 1 0 0 0 0 25 28 2 0 0 0 0 25 53 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 29 2 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 60 1 0 0 0 0 32 34 2 0 0 0 0 32 61 1 0 0 0 0 33 35 2 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 M END $$$$ DR1728 Ziconotide -OEChem-05042003582D 349352 0 1 0 0 0 0 0999 V2000 11.1532 2.5459 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18.5332 2.7376 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 19.0541 1.8840 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.9851 -5.6999 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.8387 -5.1790 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.9889 -7.8073 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.0549 -7.4500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.6723 3.1009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6958 2.1742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2348 0.5644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7127 1.5154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1816 4.9086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2256 -1.5592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9514 5.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7665 6.0838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1692 -2.8926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0526 6.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9804 3.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9490 -3.5742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7561 -1.8528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6116 -6.2534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0739 -1.4012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5949 -2.2066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6745 5.0788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8262 3.5626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2774 -4.0949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6238 -3.6832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1053 -9.0140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6865 -1.5948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9858 -8.7746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1705 -5.9947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2431 0.1779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8314 -4.5647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9286 -6.2692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0946 -3.8374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7899 -1.5228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2936 -7.7946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3018 -5.0946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6628 -5.3372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1505 4.0275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1930 2.2716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1921 2.3447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7564 -0.3379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6702 3.2713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5964 6.7952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2782 -1.2645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.3147 4.7254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4623 5.5835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2048 -3.7427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2846 -1.4824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1075 8.4568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5154 5.1498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7909 8.0494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6243 -6.8510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.8075 -0.9978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.0120 8.9656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1594 -4.1252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4794 0.9637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2287 -2.0955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1154 -4.8163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0312 3.5063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9357 -7.8073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5459 -4.1371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1536 -1.9971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.1632 -2.3413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7213 -3.1600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.2665 -3.9269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5333 -6.3494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5212 2.1726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7240 -7.0942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8049 0.2853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6542 -7.0854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4725 -6.6153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.8918 -2.4502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.9332 -3.8928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1508 4.0032 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0394 4.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4460 5.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6711 3.1983 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6720 3.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0716 4.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7142 1.3937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6714 3.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8465 6.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4523 5.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4782 4.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4319 2.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2351 0.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8786 5.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7567 -0.3622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1918 2.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6705 3.2470 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2369 2.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7586 -0.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2779 -1.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9058 4.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1487 4.1736 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.4517 5.4379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.6691 6.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1490 4.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3141 0.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3026 -2.2642 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.6231 6.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4093 5.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8935 3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8405 7.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3432 -2.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8316 7.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8676 1.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3161 0.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1805 -2.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4355 1.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4623 5.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7946 7.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0828 -4.2214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4730 5.4379 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.5668 -2.4418 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4230 2.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8715 1.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5388 -2.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6981 -0.0038 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4250 2.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3494 -2.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4452 0.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4345 -2.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1072 -5.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8705 1.8840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3306 -5.5584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9812 2.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 163311 1 0 0 0 0 164167 1 0 0 0 0 164172 1 0 0 0 0 164313 1 0 0 0 0 165314 1 0 0 0 0 165315 1 0 0 0 0 166316 1 0 0 0 0 166317 1 0 0 0 0 168169 1 0 0 0 0 169319 1 0 0 0 0 169320 1 0 0 0 0 171323 1 0 0 0 0 171324 1 0 0 0 0 172326 1 0 0 0 0 172327 1 0 0 0 0 174176 1 0 0 0 0 174328 1 0 0 0 0 174329 1 0 0 0 0 175330 1 0 0 0 0 175331 1 0 0 0 0 175332 1 0 0 0 0 M END $$$$ DR1729 Zidovudine -OEChem-05042004072D 32 33 0 1 0 0 0 0 0999 V2000 5.8858 -1.2153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1591 -2.8709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8089 0.3725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0768 3.3725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0768 0.3725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 -2.9754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9428 1.8725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -2.8709 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7663 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 4.5768 -2.1664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0768 -0.6275 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2678 -1.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5768 -2.1664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1646 -2.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2108 0.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9428 0.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2108 1.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0768 2.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3448 2.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9645 -2.0694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5244 -0.3461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9578 -0.6784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7014 -1.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1892 -2.0694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6074 -3.2472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3355 -3.5714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6739 0.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4798 2.1825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5236 -3.3725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6548 2.9094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8078 2.6825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0348 1.8355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 29 1 0 0 0 0 3 16 2 0 0 0 0 4 18 2 0 0 0 0 11 5 1 6 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 2 0 0 0 0 10 6 1 1 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 7 28 1 0 0 0 0 8 9 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 6 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 17 2 0 0 0 0 15 27 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 M CHG 2 8 1 9 -1 M END $$$$ DR1730 Zileuton -OEChem-05042004222D 28 29 0 1 0 0 0 0 0999 V2000 4.6783 -0.1702 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -1.0976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 0.6345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.2315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -1.0976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.6345 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2619 0.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 1.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8819 0.6345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 2.0286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2988 1.1905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0719 2.0375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2249 1.8105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5719 -1.6345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8819 -1.0976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9519 -1.6345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 4 1 0 0 0 0 2 26 1 0 0 0 0 3 16 2 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 5 16 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 18 1 0 0 0 0 10 13 2 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 14 15 2 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 M END $$$$ DR1732 Ziprasidone -OEChem-05042004222D 49 53 0 0 0 0 0 0 0999 V2000 7.0390 -3.7478 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5840 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.1669 -2.7478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1730 -0.2479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4409 0.7521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6671 0.8470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5833 -3.5526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3069 -0.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1730 0.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4409 -0.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3069 1.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0390 -0.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0390 -1.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5749 1.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9050 -2.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4718 2.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6370 -2.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7710 -1.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6370 -3.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9050 -3.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5833 -1.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4933 2.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7710 -3.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1669 -2.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1397 2.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1827 3.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8290 3.9357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8505 4.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9084 -1.2228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7054 -1.2228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7835 0.6445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3850 1.3348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8303 -0.1402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2288 -0.8305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7054 1.7271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9084 1.7271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6496 -0.8555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2510 -0.1652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4284 -1.6402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8269 -2.3305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7710 -1.1278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1207 -1.6339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3322 -1.3762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7710 -4.3678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7759 -4.1419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7463 2.8573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5760 3.5255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2431 4.3972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6579 4.7312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 6 1 0 0 0 0 2 22 1 0 0 0 0 3 24 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 14 2 0 0 0 0 7 19 1 0 0 0 0 7 24 1 0 0 0 0 7 45 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 15 20 2 0 0 0 0 16 22 1 0 0 0 0 16 25 2 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 41 1 0 0 0 0 19 23 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 26 2 0 0 0 0 23 44 1 0 0 0 0 25 27 1 0 0 0 0 25 46 1 0 0 0 0 26 28 1 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 M END $$$$ DR1733 Zolmitriptan -OEChem-05042004222D 42 44 0 1 0 0 0 0 0999 V2000 2.0000 -0.8566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0933 -2.6361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4782 -1.5147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9930 -1.8249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5928 1.8918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -0.5202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4487 -0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -0.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -0.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9930 -0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -1.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3037 0.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -1.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2822 0.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5766 -1.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5713 2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9250 2.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1026 -0.8578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8472 0.4548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0502 0.4548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9791 0.4235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1675 0.2510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 0.5998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2831 1.3547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6898 0.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9389 -1.9295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7778 -1.8302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3027 0.3217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8960 0.8540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1966 -1.0202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.6402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1856 -2.4142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6992 1.4914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1780 2.2259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4435 2.7047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3864 3.0502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5109 3.0976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4635 2.2221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 19 1 0 0 0 0 2 19 2 0 0 0 0 3 6 1 0 0 0 0 3 19 1 0 0 0 0 3 30 1 0 0 0 0 4 12 1 0 0 0 0 4 17 1 0 0 0 0 4 36 1 0 0 0 0 5 16 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 6 0 0 0 6 11 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 13 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 17 2 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 18 1 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 18 2 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 M END $$$$ DR1735 Zolpidem tartrate -OEChem-05042003592D 60 61 0 1 0 0 0 0 0999 V2000 2.7455 9.0319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0754 2.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2094 0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8075 1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4774 1.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9415 0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3434 2.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 7.2386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0812 5.9339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0347 10.1887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0812 7.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6648 6.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3919 8.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 7.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6648 6.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 7.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7240 9.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1648 7.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1648 5.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 7.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6648 6.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1648 7.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1648 5.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3669 10.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0132 10.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6648 6.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0754 1.8100 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2094 1.3100 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9415 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3434 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9388 8.2018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7744 8.9818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 8.3586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.1186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 5.9286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8548 8.1416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8548 5.3356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 8.2755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 8.0486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 7.2017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4748 8.1416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4748 5.3356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8283 11.3470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9528 11.3945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9054 10.5189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1411 9.7882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6199 10.5228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8854 11.0016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6648 6.1186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2848 6.7386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6648 7.3586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6124 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7463 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6124 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6725 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3444 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9404 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 30 1 0 0 0 0 2 57 1 0 0 0 0 3 31 1 0 0 0 0 3 58 1 0 0 0 0 4 32 1 0 0 0 0 4 59 1 0 0 0 0 5 33 1 0 0 0 0 5 60 1 0 0 0 0 6 32 2 0 0 0 0 7 33 2 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 19 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 17 2 0 0 0 0 15 36 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 20 1 0 0 0 0 17 23 1 0 0 0 0 18 20 2 0 0 0 0 18 37 1 0 0 0 0 20 38 1 0 0 0 0 21 25 1 0 0 0 0 21 39 1 0 0 0 0 22 26 2 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 29 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 55 1 0 0 0 0 31 33 1 0 0 0 0 31 56 1 0 0 0 0 M END $$$$ DR1736 Zomepirac -OEChem-05042004012D 40 38 0 0 0 0 0 0 0999 V2000 4.4768 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.2280 7.7386 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 3.6108 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2335 7.6340 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.4146 5.9115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1510 9.7386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 4.8693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4474 5.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3429 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4255 5.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2564 4.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9255 4.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8323 6.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4768 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7042 6.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4643 3.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4768 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8268 6.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3429 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6108 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3429 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6108 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4768 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5421 4.7716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8755 7.2345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2307 6.7660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1191 6.6244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2435 6.5785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2894 5.7029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8579 2.9862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5932 2.5087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0708 3.2440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8798 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0739 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8798 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0739 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6879 10.0486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6140 10.0486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 5.1793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.1793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 3 14 2 0 0 0 0 4 18 1 0 0 0 0 5 18 2 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 24 1 0 0 0 0 13 18 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 17 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 19 33 1 0 0 0 0 20 22 2 0 0 0 0 20 34 1 0 0 0 0 21 23 2 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 M CHG 2 2 1 4 -1 M END $$$$ DR1737 Zonisamide -OEChem-05042004202D 22 23 0 0 0 0 0 0 0999 V2000 5.9674 0.9915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.7747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7612 1.9700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1737 0.0130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.9700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9459 1.1977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.7853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 1.4049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 0.8726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.7800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1386 1.7870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3600 0.7362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 5 1 0 0 0 0 2 10 1 0 0 0 0 5 8 2 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 M END $$$$ DR1738 Zopiclone -OEChem-05042004202D 44 47 0 1 0 0 0 0 0999 V2000 9.2619 -2.2732 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -0.5179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3426 0.0201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -4.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 1.1769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2531 3.0779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -2.2732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -1.4072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9639 1.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 1.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2746 2.8717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 2.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.4685 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3211 0.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5637 4.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -3.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -2.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -3.1392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -3.1392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -1.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -2.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4170 2.2132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5814 1.4333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6308 0.7634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2241 1.2958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2540 3.4914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6608 2.9590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4678 2.0416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3035 2.8215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2408 -1.0291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1531 3.8358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7564 4.6178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9744 4.2211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 -3.6762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 -3.6762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 -0.8702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 16 2 0 0 0 0 4 20 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 7 15 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 18 2 0 0 0 0 8 23 1 0 0 0 0 9 19 2 0 0 0 0 9 24 1 0 0 0 0 10 21 2 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 22 25 2 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 26 27 2 0 0 0 0 26 44 1 0 0 0 0 M END $$$$ DR1739 Zotepine -OEChem-05042004202D 40 42 0 0 0 0 0 0 0999 V2000 2.0000 -1.8028 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8374 -3.1299 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9036 -0.0382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5963 2.5152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3374 -0.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7139 -1.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0330 1.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4669 0.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9609 -1.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9364 -2.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3374 -0.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7384 -2.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7234 -1.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1839 -3.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9514 -1.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4909 -3.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1625 3.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5935 2.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9544 -2.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1862 -3.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7204 -2.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4886 -3.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5892 2.1219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5296 1.3270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9107 0.3551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9703 1.1499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6064 -0.3806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5925 -0.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3288 -4.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0824 -0.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3460 -4.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7211 3.6852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8934 3.9748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6039 3.1472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5472 1.8222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2118 2.3941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6399 3.0587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7333 -3.5402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3122 -1.9163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9415 -3.5403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 7 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 11 2 0 0 0 0 6 10 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 15 2 0 0 0 0 10 14 1 0 0 0 0 11 27 1 0 0 0 0 12 16 2 0 0 0 0 13 19 2 0 0 0 0 13 28 1 0 0 0 0 14 20 2 0 0 0 0 14 29 1 0 0 0 0 15 21 1 0 0 0 0 15 30 1 0 0 0 0 16 22 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 M END $$$$ DR1741 Zuclopenthixol -OEChem-05042004172D 52 55 0 0 0 0 0 0 0999 V2000 8.1962 -2.2685 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -4.2927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 3.7073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.7073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.7073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 2.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 3.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -3.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -3.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -2.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -2.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -4.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -4.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -2.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -3.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1860 2.2899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 1.5997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8656 -0.2676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6626 -0.2676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6626 2.6823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8656 2.6823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3422 0.1247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7407 0.8150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3200 0.7899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9215 0.0997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2082 1.6247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6067 2.3150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7441 -1.3753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1426 -0.6850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7841 3.7899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3856 3.0997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 -0.9827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 4.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -1.6380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.6380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -4.9473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -4.9473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.4598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -4.1255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -4.1255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 13 1 0 0 0 0 3 45 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 2 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 20 46 1 0 0 0 0 21 25 1 0 0 0 0 21 47 1 0 0 0 0 22 26 2 0 0 0 0 22 48 1 0 0 0 0 23 27 1 0 0 0 0 23 49 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 M END $$$$ DR1744 Oxcarbazepine -OEChem-05042004062D 31 33 0 0 0 0 0 0 0999 V2000 3.9491 2.6058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0170 -1.9858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8830 -0.4858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7490 -1.9858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0065 0.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7840 -0.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3830 1.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9820 -0.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7595 0.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3830 1.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9970 1.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5365 -0.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2295 -0.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 1.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8830 -1.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7660 0.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5342 -0.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2318 -0.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9416 1.9738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2450 2.3093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1280 1.8513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3916 -1.3749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3744 -1.3749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6380 1.8514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3578 0.7278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9871 -0.8962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7789 -0.8962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 0.7278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7490 -2.6058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2859 -1.6758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 15 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 4 15 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 7 10 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 11 16 1 0 0 0 0 11 22 1 0 0 0 0 12 17 1 0 0 0 0 12 23 1 0 0 0 0 13 18 1 0 0 0 0 13 24 1 0 0 0 0 14 19 1 0 0 0 0 14 25 1 0 0 0 0 16 17 2 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 19 2 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 M END $$$$ DR1746 Dicumarol -OEChem-05042004192D 37 40 0 0 0 0 0 0 0999 V2000 9.0105 -0.4299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.0112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0821 1.8682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.9888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6837 -1.5432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8741 -2.4508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3829 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7249 1.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7097 1.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3525 0.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0257 -0.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0508 2.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3810 0.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0752 2.4488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7448 1.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5411 0.5921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6101 -0.5938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6468 2.7303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 0.6435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7740 0.1953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -2.6658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2850 3.0322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.1783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3558 1.7562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.8440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2942 2.4508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 1.2988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 10 1 0 0 0 0 3 36 1 0 0 0 0 4 11 1 0 0 0 0 4 37 1 0 0 0 0 5 16 2 0 0 0 0 6 17 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 11 2 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 13 15 1 0 0 0 0 13 19 2 0 0 0 0 14 20 2 0 0 0 0 15 21 2 0 0 0 0 18 22 1 0 0 0 0 18 28 1 0 0 0 0 19 23 1 0 0 0 0 19 29 1 0 0 0 0 20 24 1 0 0 0 0 20 30 1 0 0 0 0 21 25 1 0 0 0 0 21 31 1 0 0 0 0 22 24 2 0 0 0 0 22 32 1 0 0 0 0 23 25 2 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 25 35 1 0 0 0 0 M END $$$$ DR1747 Amifampridine -OEChem-05042004212D 15 15 0 0 0 0 0 0 0999 V2000 2.5369 0.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 5 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 M END $$$$ DR1748 Aminosalicylic acid -OEChem-05042004132D 18 18 0 0 0 0 0 0 0999 V2000 2.5369 0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 17 1 0 0 0 0 2 11 1 0 0 0 0 2 18 1 0 0 0 0 3 11 2 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 M END $$$$ DR1749 Aspirin -OEChem-05042004002D 21 21 0 0 0 0 0 0 0999 V2000 3.7320 -0.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 21 1 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 12 13 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 M END $$$$ DR1750 Norethindrone acetate -OEChem-05042004212D 53 56 0 1 0 0 0 0 0999 V2000 9.1493 1.0412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1650 -0.3618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.1501 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -0.8499 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -1.3499 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -0.8499 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 0.4549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 0.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -1.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -1.3567 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9229 -0.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -2.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -2.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0319 1.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -1.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -2.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.6329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7246 2.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8722 1.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.6951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -1.7692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 -0.4249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.1251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.1251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.7215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -1.4638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 0.7327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 0.0425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7674 -0.5069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.7646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.0649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -2.9718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -2.2759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.1501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.7701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.1501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -3.3951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -3.3920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 -0.3260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 -0.3106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -0.7353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -1.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.5680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5340 2.9480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2358 0.7171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3744 1.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5087 1.7215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 1 0 0 0 1 23 1 0 0 0 0 2 22 2 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 1 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 26 1 6 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 27 1 1 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 28 1 6 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 35 1 1 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 21 2 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 24 3 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 23 25 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 M END $$$$ DR1751 Triamcinolone diacetate -OEChem-05042004232D 65 68 0 1 0 0 0 0 0999 V2000 5.0182 -0.7115 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0319 0.7788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -0.9776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 0.0224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.0052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8566 1.9946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -2.7096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8409 3.3977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -0.4776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -1.4776 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -1.9776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -1.4776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 -0.1728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5271 0.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -1.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 -0.4776 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9229 -0.9776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7510 -1.9844 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5431 -3.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -3.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -3.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4163 -1.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -1.4203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -3.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0465 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -1.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -3.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4229 -1.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4229 -1.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7538 2.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5638 3.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -2.3228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -2.3969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 0.4974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 0.4974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -2.3492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -2.0915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.1424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2046 -1.5299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -3.5995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -2.9036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 0.5224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.1424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 0.5224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -4.0228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -4.0197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0005 -0.8345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2087 -0.4579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8320 -1.2497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 -0.8004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4476 1.2388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 0.6424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -4.1957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7757 1.9660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4502 1.2384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -1.6321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4229 -2.4636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0429 -1.8436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4229 -1.2236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9273 3.0735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0660 3.9393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2002 4.0780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13 1 1 6 0 0 0 14 2 1 6 0 0 0 2 54 1 0 0 0 0 18 3 1 6 0 0 0 3 31 1 0 0 0 0 17 4 1 1 0 0 0 4 55 1 0 0 0 0 5 24 2 0 0 0 0 6 28 1 0 0 0 0 6 33 1 0 0 0 0 7 30 2 0 0 0 0 8 31 2 0 0 0 0 9 33 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 21 1 1 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 35 1 6 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 12 36 1 1 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 14 18 1 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 23 1 0 0 0 0 19 25 1 1 0 0 0 19 26 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 29 2 0 0 0 0 26 53 1 0 0 0 0 27 30 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 31 32 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 34 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 M END $$$$ DR1752 Ethionamide -OEChem-05042004032D 21 21 0 0 0 0 0 0 0999 V2000 2.8660 1.9400 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -0.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 5 2 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 M END $$$$ DR1753 Ethchlorvynol -OEChem-05042004162D 18 17 0 1 0 0 0 0 0999 V2000 6.8671 0.8060 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 1.1720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.3060 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7690 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2439 -0.9585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2439 -0.1615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9590 -1.9630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -1.7360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1490 1.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 2 0 0 0 0 6 15 1 0 0 0 0 7 9 3 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 M END $$$$ DR1754 Floxuridine -OEChem-05042004212D 28 29 0 1 0 0 0 0 0999 V2000 2.0000 2.3725 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -1.2153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6443 -2.9754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 -2.8709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.3725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 -2.1664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 -0.6275 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9230 -1.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -2.1664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8198 -2.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5135 -2.7188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2845 -0.3461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 -0.6784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3566 -1.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8444 -2.0694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2626 -3.2472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9907 -3.5714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0277 -2.9106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.1825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1788 -3.3725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 9 3 1 1 0 0 0 3 25 1 0 0 0 0 4 13 1 0 0 0 0 4 28 1 0 0 0 0 5 14 2 0 0 0 0 6 17 2 0 0 0 0 10 7 1 6 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 6 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 15 16 2 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 M END $$$$ DR1755 Empagliflozin -OEChem-05042003542D 58 61 0 1 0 0 0 0 0999 V2000 6.1808 -1.3038 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 3.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 4.6962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 2.6962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 5.6962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 4.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.1402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -4.3038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 4.1962 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3147 3.1962 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1808 4.6962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1808 2.6962 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0468 4.1962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1808 1.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 4.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 1.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 0.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -4.8038 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4487 -0.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 0.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4782 -5.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -0.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -4.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -6.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -1.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -3.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -1.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -1.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -2.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -2.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 4.8162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 2.5762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7177 5.0062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7177 2.3862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5837 3.8862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3113 5.1712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5143 5.1712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 5.3162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9118 3.0062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7778 1.5062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7177 6.0062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5837 1.5062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1026 -5.1415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2366 0.2788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8381 -0.4114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5837 -0.1138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5430 -6.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0982 -5.7983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3158 4.5062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9791 -3.8601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1675 -4.0326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 -6.2584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6916 -6.5959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8517 -1.4938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0457 -1.4938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8517 -3.1138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0457 -3.1138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 9 3 1 1 0 0 0 3 39 1 0 0 0 0 10 4 1 6 0 0 0 4 40 1 0 0 0 0 11 5 1 6 0 0 0 5 42 1 0 0 0 0 6 15 1 0 0 0 0 6 50 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 19 8 1 1 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 1 0 0 0 12 35 1 0 0 0 0 13 15 1 1 0 0 0 13 36 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 17 21 2 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 23 2 0 0 0 0 19 22 1 0 0 0 0 19 24 1 0 0 0 0 19 44 1 0 0 0 0 20 26 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 22 25 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 28 30 1 0 0 0 0 28 55 1 0 0 0 0 29 31 2 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 M END $$$$ DR1756 Edaravone -OEChem-05042004082D 23 24 0 0 0 0 0 0 0999 V2000 4.8479 0.6048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 0.3261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 0.9139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2218 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2218 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1942 1.9938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5230 2.4815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 3.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 3.1755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 2.3095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6848 -0.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4908 -0.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6848 -2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4908 -2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -3.2939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 5 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 20 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 M END $$$$ DR1757 Doxercalciferol -OEChem-05042004162D 74 76 0 1 0 0 0 0 0999 V2000 2.0000 -4.8465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.8465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1535 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4103 1.4582 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 0.1535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9939 0.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 2.4087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -0.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0531 3.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6995 2.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0102 3.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9887 3.7717 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 -2.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2993 4.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6565 3.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3465 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -4.3465 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 -4.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2778 4.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6315 5.4665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2500 1.5901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5540 -0.6917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4548 0.2388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4548 1.0682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1593 -0.7182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9477 -0.4605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 2.1284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 2.1284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1143 2.2809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 2.1535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 2.1535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.7361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.0458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.2611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.4291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5146 3.5671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6391 3.6145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 2.7390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1136 2.1535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5961 4.0269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7960 3.1824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4919 5.3115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.7639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.4542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1950 2.6133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0706 2.5659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1180 3.4415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.9665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.9665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -5.3215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -5.3215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4057 4.3218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8845 5.0563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1500 5.5351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0929 5.8806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2174 5.9280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1700 5.0524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.1565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.4665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.4665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25 1 1 6 0 0 0 1 73 1 0 0 0 0 26 2 1 1 0 0 0 2 74 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 1 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 31 1 6 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 32 1 6 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 12 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 14 1 6 0 0 0 9 15 1 0 0 0 0 9 39 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 17 2 0 0 0 0 15 50 1 0 0 0 0 16 18 1 0 0 0 0 16 51 1 0 0 0 0 17 19 1 0 0 0 0 17 52 1 0 0 0 0 18 20 2 0 0 0 0 18 53 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 1 0 0 0 19 54 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 21 28 1 0 0 0 0 21 29 1 0 0 0 0 21 55 1 0 0 0 0 22 25 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 26 1 0 0 0 0 24 30 2 0 0 0 0 25 27 1 0 0 0 0 25 61 1 0 0 0 0 26 27 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 M END $$$$ DR1758 Dobutamine hydrochloride -OEChem-05042004252D 47 47 0 1 0 0 0 0 0999 V2000 11.1972 4.7150 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 9.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 0.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 8.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 5.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 4.1200 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7331 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 7.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 8.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 7.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3437 3.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9451 4.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1225 2.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5210 2.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 5.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3905 5.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7890 5.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6910 4.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3110 3.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6116 6.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2131 7.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 3.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 8.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8681 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 9.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 8.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1972 4.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 47 1 0 0 0 0 2 20 1 0 0 0 0 2 44 1 0 0 0 0 3 21 1 0 0 0 0 3 45 1 0 0 0 0 4 23 1 0 0 0 0 4 46 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 12 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 15 19 2 0 0 0 0 15 38 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 17 22 2 0 0 0 0 17 40 1 0 0 0 0 18 21 2 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 20 23 2 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 M END $$$$ DR1759 Dextroamphetamine -OEChem-05042004212D 23 23 0 1 0 0 0 0 0999 V2000 3.7320 2.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 0.0581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 7 9 2 0 0 0 0 7 18 1 0 0 0 0 8 10 2 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 M END $$$$ DR1760 Dexmethylphenidate -OEChem-05042003572D 36 37 0 1 0 0 0 0 0999 V2000 3.7320 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2002 1.1750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 2.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 2.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 18 1 6 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 6 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 13 15 2 0 0 0 0 13 30 1 0 0 0 0 14 16 2 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 M END $$$$ DR1761 Desloratadine -OEChem-05042003542D 41 44 0 0 0 0 0 0 0999 V2000 2.0000 2.0417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8374 -2.2853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4909 0.4284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8374 -0.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8374 0.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9714 -0.7853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7034 -0.7853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9714 -1.7853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7034 -1.7853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9364 1.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7384 1.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3374 2.9053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7139 2.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3374 2.9053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9609 2.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1839 0.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7234 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9514 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1862 0.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9544 1.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7204 1.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4886 0.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7593 -0.2027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3608 -0.8930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3140 -0.8930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9155 -0.2027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3608 -1.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7593 -2.3679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9155 -2.3679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3140 -1.6777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4754 3.5098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7788 3.1743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8960 3.1743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1995 3.5098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8374 -2.9053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3288 -0.1744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5925 3.0518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0824 3.0518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7333 0.3043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3122 1.9282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9415 0.3042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 35 1 0 0 0 0 3 11 1 0 0 0 0 3 22 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 36 1 0 0 0 0 17 20 2 0 0 0 0 17 37 1 0 0 0 0 18 21 2 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 M END $$$$ DR1762 Deferiprone -OEChem-05042004042D 19 19 0 0 0 0 0 0 0999 V2000 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 19 1 0 0 0 0 2 9 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 10 18 1 0 0 0 0 M END $$$$ DR1763 Decitabine -OEChem-05042004132D 28 29 0 1 0 0 0 0 0999 V2000 3.6377 1.3703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5345 3.1304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 3.0259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7147 -0.2175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4467 -0.2175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5807 -1.7175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3128 -1.7175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4467 -3.2175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9467 2.3214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2558 1.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 2.3214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4467 0.7825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3590 3.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5807 -0.7175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3128 -0.7175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4467 -2.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6653 2.8738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5658 0.8334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8222 1.6225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3344 2.2244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8943 0.5011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9162 3.4022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1880 3.7264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1511 3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8497 -0.4075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9837 -3.5275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9098 -3.5275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 9 2 1 1 0 0 0 2 24 1 0 0 0 0 3 13 1 0 0 0 0 3 26 1 0 0 0 0 4 14 2 0 0 0 0 12 5 1 6 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 14 1 0 0 0 0 6 16 2 0 0 0 0 7 15 2 0 0 0 0 7 16 1 0 0 0 0 8 16 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 6 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 15 25 1 0 0 0 0 M END $$$$ DR1765 Bromfenac -OEChem-05042004222D 32 33 0 0 0 0 0 0 0999 V2000 2.0000 -1.6550 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.8199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.8199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 11 2 0 0 0 0 3 17 1 0 0 0 0 3 32 1 0 0 0 0 4 17 2 0 0 0 0 5 8 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 9 17 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 14 2 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 25 1 0 0 0 0 15 18 1 0 0 0 0 15 28 1 0 0 0 0 16 19 2 0 0 0 0 16 29 1 0 0 0 0 18 20 2 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 19 31 1 0 0 0 0 M END $$$$ DR1766 Carprofen -OEChem-05042004032D 31 33 0 1 0 0 0 0 0999 V2000 2.0000 -1.7403 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.0258 -0.3211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7431 -1.4850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8717 1.1203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3717 -0.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 0.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3717 -0.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3991 -0.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0627 0.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3764 0.2078 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6962 0.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0567 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0772 -0.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6868 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0473 0.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6818 1.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6663 -0.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0484 -0.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3444 -0.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9598 0.6669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8809 1.3566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8717 1.7403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8583 -1.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4903 -1.4569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8852 -1.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8626 1.3566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2722 0.9707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8711 1.7504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0914 1.3493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7384 0.1273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4424 -0.7803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 31 1 0 0 0 0 3 18 2 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 22 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 11 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 13 2 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 17 2 0 0 0 0 14 25 1 0 0 0 0 15 19 2 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 19 1 0 0 0 0 19 30 1 0 0 0 0 M END $$$$ DR1767 Fluoxymesterone -OEChem-05042004242D 53 56 0 1 0 0 0 0 0999 V2000 5.0182 0.6870 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 1.8120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 1.4209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.9209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -0.0791 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -0.5791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -0.0791 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 1.2257 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 1.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -0.5859 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6610 0.9209 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 -0.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 0.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -1.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -1.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0319 2.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4163 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -0.9243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -0.9984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.8959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.8959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 1.5409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -0.9507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -0.6930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.0062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.8357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -2.2010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -1.5051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.9209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.5409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.9209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -2.6243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -2.6212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 0.4448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 0.4602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6219 2.3678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8414 2.7672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4420 1.9867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0005 0.5639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2087 0.9406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8320 0.1488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7153 1.5589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 0.0355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -0.6512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 2.0409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -2.7972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 6 0 0 0 9 2 1 1 0 0 0 2 49 1 0 0 0 0 12 3 1 1 0 0 0 3 52 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 1 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 25 1 6 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 26 1 1 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 11 21 1 1 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 18 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 M END $$$$ DR1768 Glecaprevir -OEChem-05042004262D 104110 0 1 0 0 0 0 0999 V2000 11.2883 -4.0698 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 0.7460 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.4187 0.8738 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6280 1.6174 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5939 1.3586 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.6348 -2.9448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2856 -4.1436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2910 -3.9960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8081 -2.3822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0671 1.3246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9332 -2.1754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6030 -1.6754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7370 0.8246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4691 -3.1754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7824 -0.9502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3621 -3.0726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0671 -0.6754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3351 -1.6754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9332 2.8246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2011 3.8246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6091 -1.5128 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1717 -0.6860 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6064 -1.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2145 -5.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6521 -5.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2173 -4.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5353 -2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2455 0.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0413 -5.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8818 -1.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0550 -0.8224 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5544 0.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9332 0.8246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9332 -0.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0671 -1.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2011 -2.1754 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2011 -3.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2011 -4.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2011 -3.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2011 -3.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0671 2.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6030 -0.6754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7370 -0.1754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3938 -1.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4051 -1.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4691 -2.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2011 2.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3351 2.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9332 3.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6030 1.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0671 4.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4691 2.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6030 2.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8432 4.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0511 5.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8512 5.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9491 5.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7807 -0.5701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6687 -2.2034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2031 -1.4180 0.0000 H 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 0 7.2011 -3.7954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8211 -3.1754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2011 -2.5554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2011 -2.5554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5811 -3.1754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2011 -3.7954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3392 -0.2504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9600 0.1693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3929 -2.2672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0103 -1.7133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6346 -0.3417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4635 -1.1533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8155 -1.9420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5338 -2.3568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8151 0.7420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2136 1.4322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4691 3.4446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0661 2.6346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3765 4.0152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5106 5.6699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3893 5.6810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9467 6.5138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 1 16 1 0 0 0 0 1 24 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 49 1 0 0 0 0 5 49 1 0 0 0 0 6 27 2 0 0 0 0 9 30 2 0 0 0 0 10 33 1 0 0 0 0 10 41 1 0 0 0 0 11 35 2 0 0 0 0 12 42 1 0 0 0 0 12 47 1 0 0 0 0 13 43 1 0 0 0 0 13 51 1 0 0 0 0 14 47 2 0 0 0 0 21 15 1 1 0 0 0 15 30 1 0 0 0 0 15 66 1 0 0 0 0 16 27 1 0 0 0 0 16 68 1 0 0 0 0 17 31 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 47 1 0 0 0 0 18 79 1 0 0 0 0 19 41 2 0 0 0 0 19 50 1 0 0 0 0 20 48 2 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 6 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 28 67 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 31 30 1 1 0 0 0 31 32 1 0 0 0 0 31 72 1 0 0 0 0 32 33 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 33 34 1 0 0 0 0 33 75 1 1 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 78 1 1 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 38 80 1 0 0 0 0 38 81 1 0 0 0 0 38 82 1 0 0 0 0 39 83 1 0 0 0 0 39 84 1 0 0 0 0 39 85 1 0 0 0 0 40 86 1 0 0 0 0 40 87 1 0 0 0 0 40 88 1 0 0 0 0 41 48 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 89 1 1 0 0 0 43 45 1 0 0 0 0 43 90 1 6 0 0 0 44 46 1 0 0 0 0 44 91 1 0 0 0 0 44 92 1 0 0 0 0 45 46 1 0 0 0 0 45 93 1 0 0 0 0 45 94 1 0 0 0 0 46 95 1 0 0 0 0 46 96 1 0 0 0 0 48 49 1 0 0 0 0 49 53 1 0 0 0 0 50 52 1 0 0 0 0 50 55 2 0 0 0 0 51 54 1 0 0 0 0 51 97 1 0 0 0 0 51 98 1 0 0 0 0 52 56 2 0 0 0 0 53 54 2 0 0 0 0 53 99 1 0 0 0 0 54100 1 0 0 0 0 55 57 1 0 0 0 0 55101 1 0 0 0 0 56 58 1 0 0 0 0 56102 1 0 0 0 0 57 58 2 0 0 0 0 57103 1 0 0 0 0 58104 1 0 0 0 0 M END $$$$ DR1769 Glutethimide -OEChem-05042004072D 31 32 0 1 0 0 0 0 0999 V2000 5.2320 0.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.2010 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6340 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4219 0.2836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0234 -0.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 1.2790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 1.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0234 -1.1914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4219 -1.8816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -1.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 0.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 1.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 1.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6900 3.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 3.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 11 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 13 15 2 0 0 0 0 13 28 1 0 0 0 0 14 16 2 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 M END $$$$ DR1770 Hydroxyamphetamine -OEChem-05042004072D 24 24 0 1 0 0 0 0 0999 V2000 2.8660 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 24 1 0 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 8 10 2 0 0 0 0 8 19 1 0 0 0 0 9 11 2 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 M END $$$$ DR1771 Adefovir dipivoxil -OEChem-05042004222D 66 67 0 0 0 0 0 0 0999 V2000 7.5673 -1.0821 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 0.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1671 -3.1894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6745 0.5177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8779 -2.0326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5178 -0.7714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8134 -2.6513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1364 2.1641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6168 -1.3928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 2.1819 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 3.7914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.4866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.9866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4563 -4.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8313 1.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7669 -5.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4068 -4.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5058 -4.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7818 2.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5206 2.7574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1419 0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1456 -3.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8808 1.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 1.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 -0.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8564 -2.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7240 0.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 2.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1776 -5.4892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9595 -5.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3563 -5.1040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5994 -4.6248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9961 -3.8428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2142 -3.4461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3131 -4.0674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9164 -4.8494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6984 -5.2461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9744 1.5282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3711 2.3102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5892 2.7069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1099 2.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3280 3.3467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9313 2.5648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5526 0.6638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3345 0.2670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7313 1.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 1.1440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 0.6117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5812 1.1125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 1.6448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8704 -0.0442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2772 0.4881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4702 -2.1515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8770 -1.6192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6367 0.8209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1044 0.2276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 2.9866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.1766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 5.2966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 5.2966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 9 2 0 0 0 0 1 27 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 23 1 0 0 0 0 3 29 1 0 0 0 0 4 24 1 0 0 0 0 4 30 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 7 23 2 0 0 0 0 8 24 2 0 0 0 0 10 25 1 0 0 0 0 10 28 1 0 0 0 0 10 32 1 0 0 0 0 11 31 1 0 0 0 0 11 32 2 0 0 0 0 12 28 2 0 0 0 0 12 34 1 0 0 0 0 13 33 1 0 0 0 0 13 34 2 0 0 0 0 14 33 1 0 0 0 0 14 65 1 0 0 0 0 14 66 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 23 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 24 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 31 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 33 2 0 0 0 0 32 63 1 0 0 0 0 34 64 1 0 0 0 0 M END $$$$ DR1772 Dexrazoxane hydrochloride -OEChem-05042004272D 37 37 0 1 0 0 0 0 0999 V2000 6.3301 3.6200 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 7.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 7.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 5.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 2.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 7.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 0.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.1200 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7320 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5200 4.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1215 3.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6762 5.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0747 5.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1215 5.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5200 5.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1541 3.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7741 4.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6540 2.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2554 2.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2087 2.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8101 2.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 7.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 17 2 0 0 0 0 3 18 2 0 0 0 0 4 19 2 0 0 0 0 5 20 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 35 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 1 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 17 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 18 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 19 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 20 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 M END $$$$ DR1773 Clofarabine -OEChem-05042003542D 31 33 0 1 0 0 0 0 0999 V2000 2.0000 -0.6734 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.6146 -0.2000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2686 0.8919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6183 1.9756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2208 3.3934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.8687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -2.4782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.6734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 0.0818 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8083 1.3892 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8066 0.3892 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8578 1.6999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5504 2.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -1.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2926 -0.3573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3602 1.1068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3595 0.6697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 1.7979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1695 3.1407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0025 2.3613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -1.6734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1843 1.7224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0302 3.9834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.9834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.9834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 13 2 1 6 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 12 4 1 1 0 0 0 4 28 1 0 0 0 0 5 15 1 0 0 0 0 5 29 1 0 0 0 0 11 6 1 6 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 17 2 0 0 0 0 7 18 1 0 0 0 0 8 16 2 0 0 0 0 8 20 1 0 0 0 0 9 19 1 0 0 0 0 9 20 2 0 0 0 0 10 19 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 6 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 17 27 1 0 0 0 0 18 19 2 0 0 0 0 M END $$$$ DR1774 Peficitinib -OEChem-05042004212D 46 50 0 1 0 0 0 0 0999 V2000 3.9801 3.3372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3105 -1.4663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6378 -0.3535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5652 -2.6523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8284 -1.3383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6106 -3.1721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8163 0.8889 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1439 0.8889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9801 2.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2890 0.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9801 0.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8163 1.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1439 1.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1947 -0.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3071 0.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2890 1.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2802 -1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2651 -0.9465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9378 -2.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9076 -1.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7944 -0.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5803 -2.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9530 -2.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7586 -0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4173 0.2879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5428 1.4899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1549 -0.1515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4184 0.3237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4268 1.7468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0283 2.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9318 2.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5333 1.7468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8852 -0.5603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7198 -0.3526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 0.7970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1139 -0.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9454 2.0151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6956 1.3196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0271 -0.4609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5170 3.6472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5633 0.4703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3680 -3.4081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3547 -1.6662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2337 0.0516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0089 -3.6472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 40 1 0 0 0 0 2 23 2 0 0 0 0 3 11 1 0 0 0 0 3 17 1 0 0 0 0 3 39 1 0 0 0 0 4 20 2 0 0 0 0 4 22 1 0 0 0 0 5 20 1 0 0 0 0 5 24 1 0 0 0 0 5 43 1 0 0 0 0 6 23 1 0 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 25 1 1 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 26 1 1 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 21 24 2 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 24 44 1 0 0 0 0 M END $$$$ DR1775 TRV-130 -OEChem-05042004262D 57 60 0 1 0 0 0 0 0999 V2000 5.5211 2.6844 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -3.6354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0902 2.3754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9034 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5981 -1.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6859 -3.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6859 -1.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6369 -3.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6369 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1391 2.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 3.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 3.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8334 3.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1807 -1.6913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4904 -1.2928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1489 -3.8884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9380 -4.1448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9380 -1.3940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1489 -1.6504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6231 -2.3709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6231 -3.1680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7658 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3.5052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 26 1 0 0 0 0 2 6 1 0 0 0 0 2 15 1 0 0 0 0 3 24 1 0 0 0 0 3 27 1 0 0 0 0 4 16 1 0 0 0 0 4 20 2 0 0 0 0 5 17 1 0 0 0 0 5 21 1 0 0 0 0 5 47 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 6 0 0 0 7 16 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 2 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 22 2 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 21 23 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 M END $$$$ DR1776 RO-408757 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0 0 0 8.1282 -0.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3243 -0.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1845 -2.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4525 -2.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1922 -0.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0525 -1.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5884 -1.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 -0.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1243 -1.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8564 -1.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -0.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9884 -2.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -0.7385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 1.4267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.7364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 -1.2120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -2.0589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -1.8320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -1.8320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -2.0589 0.0000 H 0 0 0 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0 0 14 49 1 0 0 0 0 15 17 2 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 20 55 1 0 0 0 0 21 28 2 0 0 0 0 21 29 1 0 0 0 0 22 25 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 26 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 27 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 31 1 0 0 0 0 28 68 1 0 0 0 0 29 32 2 0 0 0 0 29 69 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 M END $$$$ DR1777 NSC-303812 -OEChem-05042004132D 58 61 0 1 0 0 0 0 0999 V2000 4.8208 3.6432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7621 -3.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2712 -3.2281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6227 2.7755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3955 0.4554 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4894 -0.5820 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4945 0.8893 0.0000 C 0 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7.3931 -1.1530 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -2.1530 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -2.6530 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -2.1530 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 -0.8482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5271 -0.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -2.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 -1.1530 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7510 -2.6598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9229 -1.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -3.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -0.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -4.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -3.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 -0.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 -1.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -2.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -4.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -0.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -2.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -3.7086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7851 -0.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5951 0.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4923 1.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5079 -0.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3023 1.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3180 0.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2151 1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -2.9982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -3.0723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 -1.7280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 -0.1780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 -0.1780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -3.0246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -2.7669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 -0.5330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -2.0677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -1.2382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -4.2749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -3.5790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 -0.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.4670 0.0000 H 0 0 0 0 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32 2 0 0 0 0 8 33 2 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 23 1 1 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 13 40 1 6 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 14 41 1 1 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 15 42 1 6 0 0 0 16 21 1 0 0 0 0 16 26 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 20 25 1 0 0 0 0 20 27 1 1 0 0 0 20 28 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 29 2 0 0 0 0 26 30 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 31 2 0 0 0 0 28 60 1 0 0 0 0 29 32 1 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 32 1 0 0 0 0 31 66 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 67 1 0 0 0 0 36 38 2 0 0 0 0 36 68 1 0 0 0 0 37 39 2 0 0 0 0 38 39 1 0 0 0 0 38 69 1 0 0 0 0 39 70 1 0 0 0 0 M CHG 2 2 1 9 -1 M END $$$$ DR1779 GW-766994 -OEChem-05042004172D 46 48 0 1 0 0 0 0 0999 V2000 8.0622 -1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7673 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2673 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 0.2327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4202 0.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4202 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3263 0.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3263 1.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.2076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.2076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 2.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4131 -0.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4131 2.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8620 0.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8620 2.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -2.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -2.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 28 1 0 0 0 0 2 12 2 0 0 0 0 3 13 2 0 0 0 0 4 7 1 0 0 0 0 5 7 2 0 0 0 0 8 6 1 6 0 0 0 6 13 1 0 0 0 0 6 32 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 24 2 0 0 0 0 15 21 1 0 0 0 0 15 33 1 0 0 0 0 16 22 2 0 0 0 0 16 34 1 0 0 0 0 17 20 1 0 0 0 0 17 25 2 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 23 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 24 26 1 0 0 0 0 24 40 1 0 0 0 0 25 27 1 0 0 0 0 25 41 1 0 0 0 0 26 27 2 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 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0 0 2.0000 -1.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8349 3.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4778 4.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1456 4.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2772 0.1853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8704 0.7176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0633 1.6351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2277 0.8551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1142 1.4635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9498 2.2434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9004 2.9132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3071 2.3809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -2.3133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -3.7073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6638 2.3229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0852 5.0685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2490 2.6570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6704 5.4026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 29 2 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 M END $$$$ DR1782 CJ-11974 -OEChem-05042003592D 72 76 0 1 0 0 0 0 0999 V2000 6.0226 1.7722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3239 -3.1814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4709 0.0991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5827 -2.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2121 -0.8668 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3461 -1.3668 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6091 -2.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9816 -2.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9512 -3.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7228 -3.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 -1.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1213 -0.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -1.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4368 0.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8284 0.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 -1.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1554 0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9318 -2.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6956 1.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5696 1.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8966 1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -3.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6616 1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9886 2.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6037 1.7898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 -3.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9204 2.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2474 2.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2133 3.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8863 2.8074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1451 3.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5934 2.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3155 2.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5686 -2.8353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8321 -0.8648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8188 -2.0335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4148 -2.2449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0234 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5756 -2.9020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1766 -2.1357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3728 -3.9967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1856 -4.3473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5279 -4.2787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3168 -3.8680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7813 -0.9475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0325 0.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4909 -0.2597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0545 0.3039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4273 0.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5466 -0.9574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7170 -0.3216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5307 -2.9415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0080 1.9694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 -2.1029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2977 1.2432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 -4.0870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1000 1.1443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4432 2.3887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8204 -3.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8090 3.4353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3738 3.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4479 3.2458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7440 3.6129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3056 4.3722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5463 3.9338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1550 1.6619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0318 1.6619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0318 2.5388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7539 2.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8771 2.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8771 2.0409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 34 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 5 3 1 1 0 0 0 3 14 1 0 0 0 0 3 47 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 36 1 0 0 0 0 6 11 1 0 0 0 0 6 37 1 6 0 0 0 7 9 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 10 1 0 0 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0 0 0 0 0 0 0 0 0 0 0 10.7010 2.9376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1226 0.6241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0796 1.0366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -3.2988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7260 0.4985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0152 1.6552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7905 -0.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4333 1.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7690 0.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4118 1.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 0.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 -0.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 -0.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0582 1.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -2.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3688 2.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3473 2.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7045 0.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0116 3.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2641 -0.4478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0217 -0.6954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4127 2.1943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8195 1.6620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7896 -0.5336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3828 -0.0013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9382 2.1085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1805 2.3561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1236 1.0376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5303 0.5053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8540 -1.1523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4473 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8344 -0.1192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2411 -0.6515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -2.4941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 -3.8881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.1141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5399 2.9888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.3041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1186 0.2432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6010 3.6955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2042 4.4774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4223 4.0807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 20 1 0 0 0 0 2 27 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 43 1 0 0 0 0 6 15 2 0 0 0 0 6 26 1 0 0 0 0 7 23 1 0 0 0 0 7 26 2 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 42 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 21 44 1 0 0 0 0 22 25 2 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 M END $$$$ DR1784 INN-00835 -OEChem-05042003592D 93 96 0 1 0 0 0 0 0999 V2000 2.8924 6.4706 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 13.9790 -6.2174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8635 -2.0486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6173 -3.6178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9244 -0.4344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 0.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 2.0048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2154 -3.6406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5743 -3.2054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2601 -1.9230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 -1.5911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -3.6130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4848 -0.1476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 0.8480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2746 2.3366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7740 1.0092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1276 1.5472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2207 -3.7434 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0111 -4.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8762 -5.2227 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6205 -4.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5528 -2.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9065 -2.4610 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2171 -1.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1957 -1.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9280 -2.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -0.8468 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5063 -0.3538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -1.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2816 -2.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6138 -1.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 0.1037 0.0000 C 0 0 0 0 0 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0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.4283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0605 1.9535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1107 3.2014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9463 3.9813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8605 2.7981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0820 1.7473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8132 5.3160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7248 3.4421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9666 1.5985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1881 0.5477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3203 2.1366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5210 1.4194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7313 6.5218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6429 4.6479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 50 1 0 0 0 0 20 2 1 6 0 0 0 2 62 1 0 0 0 0 3 22 2 0 0 0 0 4 26 2 0 0 0 0 5 33 2 0 0 0 0 6 35 2 0 0 0 0 7 40 2 0 0 0 0 8 18 1 0 0 0 0 8 21 1 0 0 0 0 8 57 1 0 0 0 0 9 22 1 0 0 0 0 23 9 1 6 0 0 0 9 59 1 0 0 0 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1 0 0 0 0 39 40 1 0 0 0 0 39 42 1 0 0 0 0 39 79 1 0 0 0 0 41 43 2 0 0 0 0 41 80 1 0 0 0 0 42 45 1 0 0 0 0 42 81 1 0 0 0 0 42 82 1 0 0 0 0 43 83 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 46 48 1 0 0 0 0 46 86 1 0 0 0 0 47 49 2 0 0 0 0 47 87 1 0 0 0 0 48 50 2 0 0 0 0 48 92 1 0 0 0 0 49 50 1 0 0 0 0 49 93 1 0 0 0 0 M END $$$$ DR1785 RS-8359 -OEChem-05042003582D 31 33 0 1 0 0 0 0 0999 V2000 8.4530 -3.0637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.3084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.1916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 -1.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -2.1132 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.1424 -0.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1868 -1.7232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1868 -0.8937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7049 -2.5525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6798 -0.1945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8913 0.0632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0597 -3.1916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.1184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 25 1 0 0 0 0 2 10 1 0 0 0 0 2 12 2 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 3 26 1 0 0 0 0 4 11 2 0 0 0 0 4 12 1 0 0 0 0 5 19 3 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 10 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 12 27 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 15 17 2 0 0 0 0 15 29 1 0 0 0 0 16 18 2 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 M END $$$$ DR1786 CP-529414 -OEChem-05042003572D 66 68 0 1 0 0 0 0 0999 V2000 2.0000 0.3445 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3608 -1.0230 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3674 0.7052 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.8583 4.8170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4923 5.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.4923 3.4510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6622 4.8170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0282 5.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0282 3.4510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2602 -3.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5282 2.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5282 -3.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6622 0.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3942 -2.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3942 0.8170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2602 -1.6830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3942 -0.1830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2602 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5282 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5282 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1263 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6342 -0.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2602 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6342 -2.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9923 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3942 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7282 -0.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7282 -1.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5282 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2602 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3942 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1263 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3942 3.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1263 3.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2602 -4.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2602 4.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6622 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9923 4.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5282 4.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1263 -5.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2602 -2.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9312 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8708 -0.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4723 -0.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7277 -2.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5248 -2.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6414 0.4716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4723 0.7344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8708 1.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6414 -2.8376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3023 -2.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5292 -1.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6823 -1.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1924 -2.0159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8573 2.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6632 2.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6497 -4.5754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0482 -5.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2602 4.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9722 3.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1252 3.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3522 2.2800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8163 -5.7200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6632 -5.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4363 -4.6461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 31 1 0 0 0 0 3 31 1 0 0 0 0 4 39 1 0 0 0 0 5 39 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 8 40 1 0 0 0 0 9 40 1 0 0 0 0 10 26 1 0 0 0 0 10 36 1 0 0 0 0 11 29 1 0 0 0 0 11 38 1 0 0 0 0 12 26 2 0 0 0 0 13 29 2 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 14 26 1 0 0 0 0 17 15 1 1 0 0 0 15 23 1 0 0 0 0 15 29 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 1 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 27 2 0 0 0 0 22 48 1 0 0 0 0 23 30 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 28 2 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 27 28 1 0 0 0 0 27 31 1 0 0 0 0 28 55 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 32 34 1 0 0 0 0 32 56 1 0 0 0 0 33 35 2 0 0 0 0 33 57 1 0 0 0 0 34 37 2 0 0 0 0 34 40 1 0 0 0 0 35 37 1 0 0 0 0 35 39 1 0 0 0 0 36 41 1 0 0 0 0 36 58 1 0 0 0 0 36 59 1 0 0 0 0 37 60 1 0 0 0 0 38 61 1 0 0 0 0 38 62 1 0 0 0 0 38 63 1 0 0 0 0 41 64 1 0 0 0 0 41 65 1 0 0 0 0 41 66 1 0 0 0 0 M END $$$$ DR1787 CBL-954 -OEChem-05042004292D 26 27 0 0 0 0 0 0 0999 V2000 2.0000 0.3170 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 1.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6830 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 -2.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8170 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1830 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 -0.6830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6807 2.4710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2057 3.2936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9904 3.2936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5155 2.4710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 7 2 0 0 0 0 3 18 2 0 0 0 0 4 8 1 0 0 0 0 5 8 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 24 1 0 0 0 0 M CHG 4 1 -1 4 -1 7 1 8 1 M END $$$$ DR1788 CGP-11305A -OEChem-05042004122D 34 36 0 0 0 0 0 0 0999 V2000 4.5981 -1.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9939 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4939 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4939 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6839 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6016 1.9766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9113 1.5781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9113 -0.5781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6016 -0.9766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0765 1.5781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3863 1.9766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3863 -0.9766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0765 -0.5781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6139 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6029 1.8940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 3 16 1 0 0 0 0 3 18 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 M END $$$$ DR1789 RD-4593 -OEChem-05042004282D 25 25 0 1 0 0 0 0 0999 V2000 3.7320 -3.3100 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7320 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 14 1 0 0 0 0 3 25 1 0 0 0 0 4 14 2 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 19 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 13 2 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 M END $$$$ DR1790 Putrescine -OEChem-05042003512D 18 17 0 0 0 0 0 0 0999 V2000 2.5369 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 6 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 M END $$$$ DR1791 NSC-149027 -OEChem-05042003562D 23 24 0 0 0 0 0 0 0999 V2000 2.0000 -0.1900 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 12 2 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 18 1 0 0 0 0 4 7 1 0 0 0 0 4 11 2 0 0 0 0 5 11 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 13 15 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 M END $$$$ DR1792 R-1439 -OEChem-05042003512D 54 57 0 1 0 0 0 0 0999 V2000 8.4350 -2.4663 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6227 0.3385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8907 -3.6615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3080 2.6749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8907 -5.6615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6227 -5.6615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7861 3.3330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6227 -2.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6227 -3.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4888 -2.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4888 -1.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6227 -0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7567 -4.1615 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7567 -2.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7567 -1.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7567 1.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7567 0.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4350 -0.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8907 2.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0186 -1.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9771 1.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7567 -5.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8080 3.5409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 4.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7692 0.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0246 -4.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 5.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 4.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 6.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 6.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8348 -4.2441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2333 -3.5539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7567 -3.5415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2198 -2.4715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2198 -0.8515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3673 1.7308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9688 2.4211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1461 0.9461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5446 0.2559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6276 -0.2675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6386 -1.6615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1628 1.0825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6403 0.3471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3757 0.8247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7146 -3.6246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4877 -4.4715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3346 -4.6985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6056 5.1986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 4.0574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8907 -6.2815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 6.6786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 5.5373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 6.8479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 20 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 13 3 1 1 0 0 0 3 26 1 0 0 0 0 4 21 1 0 0 0 0 4 23 1 0 0 0 0 5 22 1 0 0 0 0 5 51 1 0 0 0 0 6 22 2 0 0 0 0 7 19 1 0 0 0 0 7 23 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 13 22 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 20 2 0 0 0 0 18 41 1 0 0 0 0 19 21 2 0 0 0 0 20 42 1 0 0 0 0 21 25 1 0 0 0 0 23 24 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 29 1 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 28 50 1 0 0 0 0 29 31 2 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 M END $$$$ DR1793 LF-08-0299 -OEChem-05042004052D 64 63 0 0 0 0 0 0 0999 V2000 12.0632 0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 1.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -0.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.7235 0.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4555 0.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.5895 -1.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9914 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8574 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5895 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6579 0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8608 0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7269 -0.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5239 -0.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9948 -0.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7919 -0.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 -0.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 -0.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3899 0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5929 0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9258 0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1288 0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 -0.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 -0.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4589 -0.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2560 -0.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -0.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -0.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5307 -0.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3278 -0.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.9925 0.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.4555 1.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1264 -1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0526 -1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 24 2 0 0 0 0 3 26 2 0 0 0 0 4 16 1 0 0 0 0 4 19 1 0 0 0 0 4 46 1 0 0 0 0 5 18 1 0 0 0 0 5 24 1 0 0 0 0 5 53 1 0 0 0 0 6 20 1 0 0 0 0 6 26 1 0 0 0 0 6 56 1 0 0 0 0 7 21 1 0 0 0 0 7 27 2 0 0 0 0 8 23 1 0 0 0 0 8 59 1 0 0 0 0 8 60 1 0 0 0 0 9 27 1 0 0 0 0 9 61 1 0 0 0 0 9 62 1 0 0 0 0 10 27 1 0 0 0 0 10 63 1 0 0 0 0 10 64 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 15 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 18 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 21 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 20 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 M END $$$$ DR1794 GW-873140 -OEChem-05042004042D 85 89 0 1 0 0 0 0 0999 V2000 5.4641 6.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -6.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 6.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.5600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 7.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 7.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 7.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.9523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.9523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0662 4.9850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 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3.6584 0.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 3.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 3.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1771 3.3681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5571 4.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 9 2 0 0 0 0 3 12 1 0 0 0 0 3 30 1 0 0 0 0 4 14 1 0 0 0 0 4 31 1 0 0 0 0 7 5 1 1 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 M END $$$$ DR1797 EGYT-3886 -OEChem-05042003542D 53 55 0 1 0 0 0 0 0999 V2000 5.4672 -0.9512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3854 -2.5839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2854 0.6225 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7632 2.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0265 1.5884 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6581 0.0305 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0001 0.9702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8864 0.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6276 1.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5442 -0.3434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6586 3.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6767 2.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5327 -0.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5217 -1.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3898 0.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5501 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3309 -2.2584 0.0000 C 0 0 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0 0 0 0 0 0 0 0 0 8.9282 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3385 2.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5421 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.1674 0.0000 H 0 0 0 0 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0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 4.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 4.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4704 1.9174 0.0000 H 0 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3.5622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1398 4.0784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0547 -2.4177 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.5274 -1.2935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7328 -3.4084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3518 -1.6490 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7123 -3.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3364 -1.8813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0274 -2.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0321 -2.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 -2.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6498 -0.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7040 -2.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3991 -4.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 -1.8813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 -3.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4446 -2.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9635 -3.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6255 -0.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9721 0.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7029 -1.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3219 -3.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9235 0.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2701 0.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2458 1.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5438 2.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5195 2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8175 3.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3395 -3.2806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9570 -1.5143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1824 -3.9388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9387 -4.1943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5566 -1.8754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7976 -1.6321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9368 -4.5672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8122 -4.6164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8614 -3.7410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 -0.6735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5408 -4.2044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8612 -2.7337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9038 -1.8580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0280 -1.8154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5468 -3.1594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5043 -4.0352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3801 -4.0777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 -1.0572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 -3.8707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 -2.2865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5284 0.6152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8499 1.4514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1236 2.6252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9396 1.9325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9779 4.1541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 32 1 0 0 0 0 4 57 1 0 0 0 0 5 32 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 7 42 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 6 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 1 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 19 2 0 0 0 0 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0 0 0 0 0 0 0 0 4.4968 2.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4933 0.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3069 -3.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5749 -1.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4409 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8505 1.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1827 0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3069 -4.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2872 3.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4915 2.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5749 -3.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2009 -2.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4409 -4.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5749 -4.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2552 4.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1069 -3.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1069 -4.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6579 2.2955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5760 1.0897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7204 3.4732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8025 1.6051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0379 -2.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1937 -2.0290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4409 -5.3036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0379 -4.4936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8719 4.6545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3189 5.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6385 4.7820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6427 -2.8507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6427 -4.5165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 3 9 2 0 0 0 0 4 7 1 0 0 0 0 4 18 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 11 2 0 0 0 0 6 13 2 0 0 0 0 7 19 2 0 0 0 0 8 17 1 0 0 0 0 8 26 2 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 18 2 0 0 0 0 10 19 1 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 12 21 1 0 0 0 0 14 20 2 0 0 0 0 15 16 2 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 22 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 23 1 0 0 0 0 20 31 1 0 0 0 0 21 25 2 0 0 0 0 21 32 1 0 0 0 0 22 23 2 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 26 1 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 M END $$$$ DR1803 AZD-3839 -OEChem-05042004222D 50 54 0 1 0 0 0 0 0999 V2000 3.4285 -2.9310 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3630 3.1477 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4541 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8243 -0.9310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5514 -2.6862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3186 2.7285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4526 -1.9320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4236 -0.4977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2407 -0.1263 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2945 -0.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2407 -1.7357 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2945 -1.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1403 0.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9334 0.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4285 0.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4285 -1.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9684 -0.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2118 1.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9556 1.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6038 1.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5625 -0.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5625 -1.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8679 0.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1113 1.7448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6482 1.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9394 1.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2964 2.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6960 -0.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6704 2.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6245 -1.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5955 0.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3521 -1.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8033 -2.1751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4443 -0.9310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4285 0.6890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9240 -0.8685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1581 -2.8141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1373 -3.1477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6984 1.6556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5399 0.5749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2100 1.4374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0255 -0.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0255 -1.7410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1556 2.3632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4971 1.4550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7121 2.9789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0861 2.6562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0668 -1.6422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6398 0.6813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8655 -1.8427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 34 1 0 0 0 0 5 11 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 25 2 0 0 0 0 6 27 1 0 0 0 0 7 30 2 0 0 0 0 7 32 1 0 0 0 0 8 31 1 0 0 0 0 8 32 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 6 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 15 35 1 0 0 0 0 16 22 2 0 0 0 0 17 23 2 0 0 0 0 17 36 1 0 0 0 0 18 24 1 0 0 0 0 18 39 1 0 0 0 0 19 25 1 0 0 0 0 19 40 1 0 0 0 0 20 27 2 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 26 1 0 0 0 0 23 28 1 0 0 0 0 24 26 2 0 0 0 0 24 44 1 0 0 0 0 25 29 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 M END $$$$ DR1804 ITX-5061 -OEChem-05042004202D 80 82 0 0 0 0 0 0 0999 V2000 10.9443 6.7548 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 1.0369 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 13.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 10.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 2.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 0.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7690 1.9030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 6.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 5.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 12.0369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 1.5369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 4.5369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 11.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 13.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 5.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 3.6709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 5.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 11.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 12.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 13.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 3.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 2.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 10.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 3.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 9.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 8.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 7.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 7.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 5.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 8.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 6.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 7.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4931 9.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4931 7.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 1.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3991 8.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3991 7.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 11.0620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5335 11.0620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6116 12.9293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2131 13.6195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 5.5739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 3.9809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5930 3.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4399 3.3609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4399 5.0930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2130 5.9399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 5.7130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4776 11.4293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0791 12.1195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6584 12.1446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0569 11.4543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5335 14.0119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 14.0119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 2.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2565 10.6446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6550 9.9543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 1.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 4.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 8.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 7.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4859 9.6916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4859 6.3823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0930 1.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7130 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9349 8.8698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2471 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 0.9169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4871 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9349 7.2040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9443 6.7548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 80 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 11 1 0 0 0 0 2 39 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 27 1 0 0 0 0 4 29 1 0 0 0 0 5 28 1 0 0 0 0 5 40 1 0 0 0 0 8 33 2 0 0 0 0 9 35 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 11 25 1 0 0 0 0 11 66 1 0 0 0 0 12 26 1 0 0 0 0 12 33 1 0 0 0 0 12 67 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 23 1 0 0 0 0 14 24 2 0 0 0 0 15 21 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 22 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 27 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 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0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 -2.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -1.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0785 -3.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.2578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.2578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4586 -3.7601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0714 -4.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6985 -3.7745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -1.0165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8579 -0.0886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 3.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 4.3042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 14 2 0 0 0 0 3 26 1 0 0 0 0 3 28 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 4 32 1 0 0 0 0 5 12 2 0 0 0 0 5 22 1 0 0 0 0 6 17 1 0 0 0 0 6 22 2 0 0 0 0 7 19 2 0 0 0 0 7 26 1 0 0 0 0 8 22 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 6 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 16 33 1 0 0 0 0 17 23 1 0 0 0 0 18 21 2 0 0 0 0 18 34 1 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 24 25 2 0 0 0 0 24 39 1 0 0 0 0 25 27 1 0 0 0 0 25 40 1 0 0 0 0 26 27 2 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M END $$$$ DR1806 MK-7246 -OEChem-05042004132D 50 53 0 1 0 0 0 0 0999 V2000 8.3780 -2.1562 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.2938 -1.3397 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.5822 -3.1352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1739 -1.1773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6613 3.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7953 1.5002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0274 -1.0386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3991 -2.3604 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.7328 -1.6146 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7123 -1.8234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0547 -0.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3364 -0.0876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3518 0.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 0.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 -1.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 -0.0876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0864 -3.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 -1.8234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7029 0.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3570 -1.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3219 -1.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6613 2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0232 -2.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6697 -1.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0022 -2.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6486 -0.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3149 -1.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5378 -2.2032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1824 -2.1451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9387 -2.4006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6029 -0.9137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4339 -0.1335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8742 0.4786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1122 0.7165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1379 1.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7394 2.0828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4975 -3.1164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8926 -3.8991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6753 -3.5041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5408 -2.4108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 0.7365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 -2.0770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 -0.4928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8294 -3.2867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2566 -0.5399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4153 -2.9560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8425 -0.2092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1244 3.3102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 21 1 0 0 0 0 2 29 1 0 0 0 0 5 24 1 0 0 0 0 5 50 1 0 0 0 0 6 24 2 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 9 8 1 1 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 16 20 2 0 0 0 0 17 24 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 22 1 0 0 0 0 19 42 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 25 27 1 0 0 0 0 25 46 1 0 0 0 0 26 28 2 0 0 0 0 26 47 1 0 0 0 0 27 29 2 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 M END $$$$ DR1807 LY-2811376 -OEChem-05042004112D 36 38 0 1 0 0 0 0 0999 V2000 4.7320 3.1160 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 1.3840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2320 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.1160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.6160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2320 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2320 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7571 2.6485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7571 1.8515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.4209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 0.3470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8397 3.7266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1494 3.3281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5420 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5420 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.4960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 14 1 0 0 0 0 3 18 1 0 0 0 0 4 8 1 0 0 0 0 4 15 2 0 0 0 0 5 15 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 20 2 0 0 0 0 6 22 1 0 0 0 0 7 21 1 0 0 0 0 7 22 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 1 0 0 0 9 12 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 16 2 0 0 0 0 13 30 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 17 31 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 M END $$$$ DR1808 SPC-100270 -OEChem-05042004052D 60 59 0 1 0 0 0 0 0999 V2000 14.9904 -1.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -0.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -0.6550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -0.1550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 0.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 0.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 0.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 0.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 0.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 0.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 -0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6444 1.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2458 0.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4534 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -1.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.3819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13 1 1 1 0 0 0 1 54 1 0 0 0 0 2 19 1 0 0 0 0 2 60 1 0 0 0 0 16 3 1 6 0 0 0 3 55 1 0 0 0 0 3 56 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 16 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 19 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 20 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 M END $$$$ DR1809 MP-513 -OEChem-05042003542D 60 64 0 1 0 0 0 0 0999 V2000 2.1045 3.1284 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9839 4.8046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6650 0.5432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1650 3.0821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6650 -1.4568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 3.7866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4740 -3.0446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1650 -3.9956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6650 1.5432 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8560 2.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1650 3.0821 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4740 2.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5310 0.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7990 0.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5310 -0.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7990 -0.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5772 3.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6650 -2.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9136 4.5297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0827 2.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8560 -3.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1650 -3.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4251 -2.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5772 -4.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1682 -3.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6330 -1.7574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1193 -3.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5840 -1.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3272 -2.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2174 1.2618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2896 2.3832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5460 1.5941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4465 3.6345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7840 1.5941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0404 2.3832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1416 -0.0644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7431 0.6258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5869 0.6258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1884 -0.0644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5294 3.5837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7431 -1.5394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1416 -0.8491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1884 -0.8491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5869 -1.5394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4151 4.8941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6035 5.0666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8911 2.3309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6491 2.6684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 4.7126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3936 3.9941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2663 -2.8530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0756 -4.4402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2128 -5.3062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0788 -5.1691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0393 -4.0111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1722 -1.3425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5800 -3.5105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7129 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0 0 0 0 28 30 2 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 M END $$$$ DR1810 MLN-8054 -OEChem-05042003532D 49 53 0 0 0 0 0 0 0999 V2000 13.0611 -2.5295 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13.0159 -0.8478 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.2450 2.5295 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5932 -0.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0973 0.6779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0320 1.4002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8785 -1.0768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6490 0.2381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1504 -1.4604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5320 -0.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4330 -0.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6311 -0.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4085 0.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6555 0.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0320 1.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6304 0.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4382 -1.8279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3026 -0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4180 0.9407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2943 -2.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2327 -1.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8808 -0.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3106 0.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9252 1.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1937 -1.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2855 0.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9001 2.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5803 1.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -0.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4633 -1.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2803 -0.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0107 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5066 -1.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3236 -0.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1700 2.0046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4734 1.6692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8765 -2.0904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8580 -0.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2871 1.5467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2456 -3.0394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2907 -2.0644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7073 -0.1242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0829 2.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1848 1.4238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4203 0.2282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6036 -2.4563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8704 0.6997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0537 -1.9848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 34 1 0 0 0 0 4 49 1 0 0 0 0 5 34 2 0 0 0 0 6 14 2 0 0 0 0 6 15 1 0 0 0 0 7 12 2 0 0 0 0 7 22 1 0 0 0 0 8 19 1 0 0 0 0 8 22 2 0 0 0 0 9 22 1 0 0 0 0 9 25 1 0 0 0 0 9 41 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 19 2 0 0 0 0 14 16 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 20 2 0 0 0 0 17 37 1 0 0 0 0 18 21 2 0 0 0 0 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0 16.3933 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9914 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8574 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3967 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1938 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0598 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2628 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3278 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5307 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1288 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9258 -0.7249 0.0000 H 0 0 0 0 0 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H 0 0 0 0 0 0 0 0 0 0 0 0 20.3944 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5474 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2130 1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 21 2 1 1 0 0 0 2 61 1 0 0 0 0 3 25 1 0 0 0 0 4 62 1 0 0 0 0 5 63 1 0 0 0 0 22 7 1 6 0 0 0 7 59 1 0 0 0 0 7 60 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 24 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 23 2 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 22 25 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 M END $$$$ DR1812 BRS-640 -OEChem-05042004102D 149153 0 1 0 0 0 0 0999 V2000 13.0420 2.8223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5945 6.1447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5388 5.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8755 -2.3229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5991 -5.1775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1934 0.2514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6582 1.8987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4503 0.9206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 -2.6775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.6775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.1775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0420 4.5544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1298 4.4974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5697 -2.6830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0740 3.8550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4966 6.7627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 -3.6775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2913 -0.3666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9640 2.2588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.6771 5.0643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.1775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.3713 4.7042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.2124 3.4170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.6775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.8225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5420 3.6884 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.1298 2.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2330 5.1422 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.0808 3.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0808 4.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5420 6.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8510 5.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5421 3.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5420 6.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3377 5.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2819 4.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2887 5.7845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4651 -3.6775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.0319 5.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3787 -4.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0478 -3.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5478 -2.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9829 5.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1229 3.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8265 -2.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5991 -4.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0344 -1.0357 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.7261 4.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9150 2.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 -4.1775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7561 1.2807 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9855 -0.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4992 0.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 -5.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8050 0.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 -3.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 -5.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0618 1.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.6775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.4203 4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -5.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 -6.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2698 2.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1108 1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -5.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -7.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -6.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5266 3.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3676 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5756 2.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2605 4.2408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5928 2.5693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3819 2.3129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1360 4.5298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2097 2.5819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6974 3.2532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6974 4.1235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2097 4.7948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6068 6.7098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9355 6.2221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1610 4.6052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4174 5.3943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1484 6.2221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4772 6.7098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8280 6.1994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9452 -3.3399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5433 4.7337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3229 4.5680 0.0000 H 0 0 0 0 0 0 0 0 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0 0 0 0 40 94 1 0 0 0 0 41 42 1 0 0 0 0 41 95 1 0 0 0 0 41 96 1 0 0 0 0 42 43 1 0 0 0 0 42 97 1 0 0 0 0 42 98 1 0 0 0 0 43 99 1 0 0 0 0 43100 1 0 0 0 0 44 49 1 0 0 0 0 44102 1 0 0 0 0 44103 1 0 0 0 0 45 50 1 0 0 0 0 45106 1 0 0 0 0 45107 1 0 0 0 0 46 48 1 0 0 0 0 48 53 1 0 0 0 0 48108 1 0 0 0 0 49109 1 0 0 0 0 49110 1 0 0 0 0 51 55 1 0 0 0 0 51 57 1 0 0 0 0 51112 1 0 0 0 0 52 54 1 0 0 0 0 52 56 1 0 0 0 0 52114 1 0 0 0 0 53115 1 0 0 0 0 53116 1 0 0 0 0 55 58 1 0 0 0 0 55118 1 0 0 0 0 55119 1 0 0 0 0 56 59 1 0 0 0 0 56120 1 0 0 0 0 56121 1 0 0 0 0 58 63 2 0 0 0 0 58 64 1 0 0 0 0 59 65 2 0 0 0 0 59 66 1 0 0 0 0 60 62 1 0 0 0 0 60 68 1 0 0 0 0 60124 1 0 0 0 0 62 67 1 0 0 0 0 62125 1 0 0 0 0 62126 1 0 0 0 0 63 69 1 0 0 0 0 63127 1 0 0 0 0 64 70 2 0 0 0 0 64128 1 0 0 0 0 65 72 1 0 0 0 0 65129 1 0 0 0 0 66 73 2 0 0 0 0 66130 1 0 0 0 0 67 74 1 0 0 0 0 67131 1 0 0 0 0 67132 1 0 0 0 0 69 71 2 0 0 0 0 69133 1 0 0 0 0 70 71 1 0 0 0 0 70134 1 0 0 0 0 71135 1 0 0 0 0 72 75 2 0 0 0 0 72140 1 0 0 0 0 73 75 1 0 0 0 0 73141 1 0 0 0 0 74142 1 0 0 0 0 74143 1 0 0 0 0 75144 1 0 0 0 0 M END $$$$ DR1813 TAS-103 -OEChem-05042003562D 44 47 0 0 0 0 0 0 0999 V2000 8.6498 -1.0325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 0.9525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 0.9284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 0.9284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 3.4284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 -1.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -0.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2775 -2.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -0.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2662 -2.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6713 -1.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 1.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6567 -2.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7027 -3.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -1.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 2.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 0.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0714 -3.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1013 -3.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -0.5925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 3.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 3.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3372 0.6184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5882 2.5110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1897 1.8207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0408 -2.8008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8784 1.8458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2769 2.5360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -1.7263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3200 -3.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 1.5830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7054 -4.3215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3561 -4.4936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 -0.9045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8424 3.3914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 4.2384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2224 4.4653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1103 4.4653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 4.2384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4903 3.3914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 23 1 0 0 0 0 2 44 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 3 26 1 0 0 0 0 4 11 2 0 0 0 0 4 13 1 0 0 0 0 5 18 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 15 2 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 13 19 1 0 0 0 0 14 18 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 20 1 0 0 0 0 15 29 1 0 0 0 0 16 21 1 0 0 0 0 16 33 1 0 0 0 0 17 22 2 0 0 0 0 17 32 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 23 2 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 M END $$$$ DR1814 GTPL-1666 -OEChem-05042003552D 59 62 0 1 0 0 0 0 0999 V2000 4.4455 -2.0398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9896 2.0503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2237 1.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3631 -3.5536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6195 -0.5322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7361 -2.0221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5033 0.7118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7216 2.0569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9775 -1.0190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2455 -1.0190 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1115 -0.5190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2455 -2.0190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9775 -2.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8875 -0.5121 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1115 -2.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3515 -0.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0954 0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8956 0.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8435 -1.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2455 -0.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9935 1.0503 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4455 -0.9982 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3515 -2.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7477 -1.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5814 -0.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6663 -0.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4807 0.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8537 2.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4796 -1.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8498 3.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8443 -0.0883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2520 -2.8690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1896 -2.6016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5881 -1.9113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4274 -0.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7130 -2.9939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5100 -2.9939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7561 -0.0145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9579 -0.0053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5056 0.4187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1091 1.1115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5335 -2.0559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3805 -1.8290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1535 -0.9821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8655 -0.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2455 0.6010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6255 -0.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4548 1.3572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9079 -1.3071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5350 -1.5040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9430 0.9132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1635 -1.5755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0130 -1.3583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7958 -0.5088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3832 -0.2148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4698 3.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8475 4.1736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2299 3.5512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 21 2 1 1 0 0 0 2 28 1 0 0 0 0 3 17 2 0 0 0 0 4 23 2 0 0 0 0 5 24 1 0 0 0 0 5 29 1 0 0 0 0 6 24 2 0 0 0 0 7 27 1 0 0 0 0 7 30 1 0 0 0 0 8 28 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 19 1 1 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 1 0 0 0 11 17 1 0 0 0 0 11 32 1 6 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 12 33 1 6 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 18 1 0 0 0 0 14 24 1 1 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 22 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 18 21 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 25 1 6 0 0 0 22 50 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 30 2 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 31 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 M END $$$$ DR1815 ANW-60941 -OEChem-05042003562D 65 67 0 1 0 0 0 0 0999 V2000 4.5370 3.6892 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0174 0.6546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8074 12.8493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4054 12.3493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5394 13.8493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 6.6734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0923 5.5846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0923 7.3166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1205 3.6433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9252 2.2495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2854 0.6546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2854 3.6546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5923 6.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0923 5.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0923 7.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5923 6.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5923 4.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5923 8.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5923 4.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0923 3.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0923 3.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5923 2.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5923 2.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0174 2.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1514 2.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2854 2.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4193 2.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1514 1.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4193 1.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5254 2.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5254 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6193 2.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6193 1.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6734 12.3493 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.6734 11.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5394 12.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1173 6.8492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1173 6.0521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9846 4.9740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6749 5.3726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1999 7.9272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5097 7.5287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0672 6.0521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0672 6.8492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1292 7.8727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9023 8.7196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0553 8.4927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2823 5.2555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7123 3.8526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9023 2.4496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6590 4.0574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2854 0.0346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5325 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7484 3.9646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8223 3.9646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0836 2.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0836 0.8217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1364 12.0393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0534 11.3493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6734 10.7293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2934 11.3493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2704 12.5393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9424 12.6593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 6.9834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.9834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 28 2 0 0 0 0 3 34 1 0 0 0 0 3 62 1 0 0 0 0 4 36 1 0 0 0 0 4 63 1 0 0 0 0 5 36 2 0 0 0 0 6 64 1 0 0 0 0 6 65 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 9 20 1 0 0 0 0 9 24 1 0 0 0 0 9 51 1 0 0 0 0 10 22 1 0 0 0 0 10 24 2 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 52 1 0 0 0 0 12 26 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 2 0 0 0 0 31 33 2 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 M END $$$$ DR1816 LY-2940680 -OEChem-05042004142D 61 65 0 0 0 0 0 0 0999 V2000 6.7641 2.6534 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7641 4.3854 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 3.0194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 6.5194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.9806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.4806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -3.4806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8570 -5.5684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1660 -6.5194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -3.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -4.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -4.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 5.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 5.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4751 -5.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 5.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1660 -6.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9060 -5.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5880 1.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1894 0.4118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1426 0.4118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7441 1.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1894 -0.3729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5880 -1.0632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7441 -1.0632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1426 -0.3729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1100 3.0564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2631 2.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4900 1.9825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.3260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -4.6352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 3.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.1477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -3.8135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 5.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 5.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0647 -5.3768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5305 -7.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0976 -4.6697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3163 -5.0678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7144 -5.8490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 32 1 0 0 0 0 3 32 1 0 0 0 0 4 35 1 0 0 0 0 5 19 2 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 17 2 0 0 0 0 9 24 2 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 37 1 0 0 0 0 11 36 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 20 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 21 26 2 0 0 0 0 22 25 2 0 0 0 0 22 27 1 0 0 0 0 23 29 1 0 0 0 0 23 50 1 0 0 0 0 24 28 1 0 0 0 0 25 31 1 0 0 0 0 25 32 1 0 0 0 0 26 30 1 0 0 0 0 26 51 1 0 0 0 0 27 33 2 0 0 0 0 27 52 1 0 0 0 0 28 34 2 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 35 2 0 0 0 0 31 55 1 0 0 0 0 33 35 1 0 0 0 0 33 56 1 0 0 0 0 34 36 1 0 0 0 0 34 57 1 0 0 0 0 36 58 1 0 0 0 0 37 59 1 0 0 0 0 37 60 1 0 0 0 0 37 61 1 0 0 0 0 M END $$$$ DR1817 Eribulin mesylate -OEChem-05042003592D 120127 0 1 0 0 0 0 0999 V2000 7.1480 1.0369 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.5375 4.9289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0789 7.1644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5609 7.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8638 6.5951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2685 4.7530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9646 8.2513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0805 7.7026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1151 8.6886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0094 4.7135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0284 5.2423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 8.6370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0140 1.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6480 1.9030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6480 0.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 8.6370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5375 6.4192 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6615 5.2135 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6615 6.1346 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0789 5.6740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8638 4.7530 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9549 6.8798 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9549 5.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0661 5.2135 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0661 6.1346 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7000 7.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2685 6.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4708 5.2135 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4708 6.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6038 8.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7623 8.7118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6731 4.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5708 9.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8754 5.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0778 6.5951 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2802 8.8676 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8754 6.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6548 9.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9815 7.5112 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2363 6.2205 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6200 6.9050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1516 8.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5978 8.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4988 8.0041 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0258 9.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0160 8.4971 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6200 6.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3007 7.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6843 6.9366 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7834 7.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2481 10.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 7.7710 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1538 6.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0774 4.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5755 6.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1200 7.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2820 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4486 7.2645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7503 4.3682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0433 6.8940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5785 4.9864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8638 3.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0838 5.3522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5715 6.0235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0662 4.3635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0661 6.9846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9718 6.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2960 7.5920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6670 7.0701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8699 7.0701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4708 4.3635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2588 6.7172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8602 6.0269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2223 8.2939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7538 8.9388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4229 9.2467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2746 4.2780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0716 4.2780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1874 9.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5708 10.2328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0333 5.7463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6862 9.4756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4860 6.0269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0875 6.7172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7188 8.3196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 7.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7280 7.9435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5053 7.8871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 8.7705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0720 8.5242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2361 8.8125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4306 9.5414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6319 9.5506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8857 9.3371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0374 6.6929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7277 6.2944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6824 7.1326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8481 7.9122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3112 6.4415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6125 11.1242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6314 10.6874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7400 7.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6064 5.7626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4449 5.5063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7012 6.3448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8858 5.5230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4877 4.7417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2689 4.3437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9858 5.9584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0362 5.7351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5374 7.5590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2277 7.1604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 9.1740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 8.6370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9300 9.1740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9720 1.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7450 0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5920 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5510 1.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 2 0 0 0 0 1 15 2 0 0 0 0 1 57 1 0 0 0 0 2 18 1 0 0 0 0 2 20 1 0 0 0 0 3 17 1 0 0 0 0 22 3 1 6 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 19 1 0 0 0 0 5 25 1 0 0 0 0 6 24 1 0 0 0 0 6 28 1 0 0 0 0 7 31 1 0 0 0 0 7 36 1 0 0 0 0 8 39 1 0 0 0 0 8 41 1 0 0 0 0 9 44 1 0 0 0 0 9 46 1 0 0 0 0 10 34 2 0 0 0 0 40 11 1 1 0 0 0 11 54 1 0 0 0 0 52 12 1 1 0 0 0 12114 1 0 0 0 0 13120 1 0 0 0 0 16 56 1 0 0 0 0 16115 1 0 0 0 0 16116 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 58 1 6 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 59 1 6 0 0 0 19 60 1 6 0 0 0 20 23 1 0 0 0 0 20 61 1 6 0 0 0 21 24 1 0 0 0 0 21 62 1 1 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 25 1 0 0 0 0 24 65 1 6 0 0 0 25 27 1 0 0 0 0 25 66 1 1 0 0 0 26 30 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 29 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 28 29 1 0 0 0 0 28 32 1 0 0 0 0 28 71 1 6 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 30 31 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 31 33 1 0 0 0 0 31 76 1 1 0 0 0 32 34 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 33 38 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 34 37 1 0 0 0 0 35 37 1 0 0 0 0 35 39 1 0 0 0 0 35 40 1 0 0 0 0 35 81 1 1 0 0 0 36 38 1 0 0 0 0 36 42 1 0 0 0 0 36 82 1 6 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 38 51 2 0 0 0 0 39 43 1 0 0 0 0 39 85 1 6 0 0 0 40 41 1 0 0 0 0 40 86 1 0 0 0 0 41 47 1 1 0 0 0 41 87 1 0 0 0 0 42 45 1 0 0 0 0 42 88 1 0 0 0 0 42 89 1 0 0 0 0 43 44 1 0 0 0 0 43 90 1 0 0 0 0 43 91 1 0 0 0 0 44 50 1 0 0 0 0 44 92 1 6 0 0 0 45 46 1 0 0 0 0 45 93 1 0 0 0 0 45 94 1 0 0 0 0 46 48 1 0 0 0 0 46 95 1 6 0 0 0 47 52 1 0 0 0 0 47 96 1 0 0 0 0 47 97 1 0 0 0 0 48 49 1 0 0 0 0 48 98 1 0 0 0 0 48 99 1 0 0 0 0 49 50 1 0 0 0 0 49 53 1 1 0 0 0 49100 1 0 0 0 0 50 55 2 0 0 0 0 51101 1 0 0 0 0 51102 1 0 0 0 0 52 56 1 0 0 0 0 52103 1 0 0 0 0 53104 1 0 0 0 0 53105 1 0 0 0 0 53106 1 0 0 0 0 54107 1 0 0 0 0 54108 1 0 0 0 0 54109 1 0 0 0 0 55110 1 0 0 0 0 55111 1 0 0 0 0 56112 1 0 0 0 0 56113 1 0 0 0 0 57117 1 0 0 0 0 57118 1 0 0 0 0 57119 1 0 0 0 0 M END $$$$ DR1818 SB-1317 -OEChem-05042003582D 52 55 0 1 0 0 0 0 0999 V2000 5.1350 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.5000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.0010 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2572 3.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0128 3.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7448 -3.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9893 -3.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7179 3.3216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5521 3.3216 0.0000 H 0 0 0 0 0 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0 0 0 0 19 21 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 23 1 0 0 0 0 20 25 2 0 0 0 0 21 27 1 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 M END $$$$ DR1819 CC-223 -OEChem-05042004312D 57 56 0 0 0 0 0 0 0999 V2000 3.0000 7.3100 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.8100 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.0600 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.7331 11.6200 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.0010 12.6200 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.0010 6.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0010 2.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0010 0.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2690 6.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0010 8.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1350 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8671 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1350 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8671 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0010 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1350 4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1350 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2690 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2690 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4030 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4030 4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5369 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1350 7.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1350 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0010 9.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8671 10.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1350 10.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8671 11.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1350 11.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0010 11.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9230 2.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5244 2.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4776 2.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0791 2.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5244 1.2277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9230 0.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0791 0.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4776 1.2277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6116 3.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2131 4.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0010 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6720 5.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2690 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7320 6.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8469 6.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 5.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2269 5.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9230 8.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5244 8.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5380 8.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4040 9.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 9.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 11.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 55 1 0 0 0 0 2 56 1 0 0 0 0 3 57 1 0 0 0 0 4 28 1 0 0 0 0 5 30 1 0 0 0 0 6 23 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 41 1 0 0 0 0 9 19 1 0 0 0 0 9 23 1 0 0 0 0 9 45 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 51 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 18 21 2 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 44 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 27 53 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 M END $$$$ DR1820 ZK-299 -OEChem-05042004172D 72 76 0 1 0 0 0 0 0999 V2000 8.7010 1.3054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4541 0.7100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -3.0032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0622 -0.9509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0084 0.3538 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 -1.4509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 0.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 -1.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 -0.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 -0.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8184 0.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2122 -2.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4201 -1.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3142 -3.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4121 -2.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7313 0.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4933 -0.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4767 -3.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5454 -1.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5413 1.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5370 -2.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1521 -1.7961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9355 -1.8702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.0240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.0240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7574 -1.8226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5458 -1.5649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0529 -0.8656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0529 -0.0362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 1.0491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 1.0491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1660 1.4536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3732 1.3717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4302 -3.0728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8214 -2.3769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9169 -3.4962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7151 -3.4931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1167 1.7654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3837 0.0185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1765 0.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9015 -0.4270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1034 -0.4116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4791 -3.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3408 -0.8363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9338 -1.5230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.8591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8889 1.6317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0961 1.5497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.2391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9564 1.0735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 3.0491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 3.0491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.2391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.0122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 6 0 0 0 1 52 1 0 0 0 0 2 27 1 0 0 0 0 2 66 1 0 0 0 0 3 28 2 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 6 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 34 1 6 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 8 35 1 1 0 0 0 9 12 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 1 0 0 0 12 42 1 0 0 0 0 13 17 2 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 21 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 18 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 23 2 0 0 0 0 21 27 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 24 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 28 1 0 0 0 0 23 57 1 0 0 0 0 24 28 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 29 1 0 0 0 0 25 60 1 0 0 0 0 26 30 2 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 29 31 2 0 0 0 0 29 64 1 0 0 0 0 30 31 1 0 0 0 0 30 65 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 M END $$$$ DR1821 PTX-200 -OEChem-05042004042D 39 42 0 1 0 0 0 0 0999 V2000 4.5408 1.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8730 2.1218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1935 3.5048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5770 1.7119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0767 0.0972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7694 -1.3259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4354 -2.8467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3014 -2.3467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6754 -2.8814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1675 -0.8467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5389 0.9403 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9049 1.8709 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1330 2.5066 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2899 1.9688 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6754 -0.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3593 2.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0703 0.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5694 -1.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4354 -0.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5694 -2.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3014 -1.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7694 -2.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4354 -3.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2245 0.4059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3160 1.4068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7014 2.7541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8257 1.5578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6829 2.8637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8947 2.7454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4240 0.5868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0383 2.7194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6763 3.8467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2336 -2.6796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8154 -3.8467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4354 -4.4667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0554 -3.8467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7044 -1.1567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1675 -0.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 12 1 0 0 0 0 2 31 1 0 0 0 0 3 13 1 0 0 0 0 3 32 1 0 0 0 0 4 16 1 0 0 0 0 4 33 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 5 17 1 0 0 0 0 6 15 1 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 7 23 1 0 0 0 0 8 21 2 0 0 0 0 9 20 2 0 0 0 0 9 22 1 0 0 0 0 10 21 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 14 16 1 0 0 0 0 14 27 1 0 0 0 0 15 18 2 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 19 2 0 0 0 0 17 30 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 M END $$$$ DR1822 TMC-120 -OEChem-05042004002D 44 46 0 0 0 0 0 0 0999 V2000 3.7320 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 1 28 1 0 0 0 0 2 15 2 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 3 39 1 0 0 0 0 4 17 2 0 0 0 0 4 19 1 0 0 0 0 5 25 3 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 16 19 2 0 0 0 0 16 38 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 40 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 21 23 2 0 0 0 0 21 42 1 0 0 0 0 22 24 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 M END $$$$ DR1823 RG-7916 -OEChem-05042003532D 53 58 0 1 0 0 0 0 0999 V2000 5.1753 1.2253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.3234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3234 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.0471 -0.2714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7791 -0.2647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4996 2.7420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6355 2.2386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1020 2.9152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.8234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -4.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -4.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.8234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1390 -0.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0391 -2.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9351 -1.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9150 -0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0432 0.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7752 0.7353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9073 1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6393 1.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5073 0.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3714 1.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3675 2.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7050 3.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6934 3.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2393 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1900 4.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0106 -5.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4856 -4.4773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3204 -4.4773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7953 -5.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 -3.9060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -3.2157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 -1.7407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -2.4310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -1.3484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -1.3484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6045 -0.4676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0439 -2.9607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4767 -2.1112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9049 1.8519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5097 0.1220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2892 4.1744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9314 0.2105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7775 0.4407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5473 1.2868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7281 4.3814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4979 5.2275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6519 4.9973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 2 37 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 19 2 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 23 2 0 0 0 0 8 26 2 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 42 1 0 0 0 0 17 18 2 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 27 28 2 0 0 0 0 27 47 1 0 0 0 0 28 30 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 M END $$$$ DR1824 GSK-1278863 -OEChem-05042004302D 55 57 0 0 0 0 0 0 0999 V2000 7.1962 -1.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -2.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -2.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -2.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 2.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 1.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -3.7023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -4.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -4.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -3.7023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 0.1074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 0.7977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 2.6650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 2.6650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -4.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -4.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 1.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 2.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.2977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.6074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 2 24 2 0 0 0 0 3 25 2 0 0 0 0 4 26 2 0 0 0 0 5 28 1 0 0 0 0 5 55 1 0 0 0 0 6 28 2 0 0 0 0 7 10 1 0 0 0 0 7 22 1 0 0 0 0 7 24 1 0 0 0 0 8 11 1 0 0 0 0 8 22 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 52 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 12 16 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 18 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 51 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 M END $$$$ DR1825 UK-453,061 -OEChem-05042003582D 41 42 0 0 0 0 0 0 0999 V2000 4.5981 -0.0994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3548 3.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 1.6030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.5994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5686 1.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.4006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3776 -0.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8255 2.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9535 2.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -0.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9480 2.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0334 3.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5366 -1.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2506 2.2965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4969 1.5384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9968 3.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3519 2.6665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9659 -1.0059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4993 -1.5983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9048 2.0026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5496 2.4711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6398 2.9135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1623 3.6488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 3.1713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3450 -1.8830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1263 -1.4849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7282 -0.7037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.2894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.2894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9714 3.5994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 2 13 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 4 9 2 0 0 0 0 5 22 3 0 0 0 0 6 23 3 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 15 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 20 2 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 41 1 0 0 0 0 M END $$$$ DR1826 EZN-2208 -OEChem-05042004212D 289308 0 1 0 0 0 0 0999 V2000 8.6518 3.9382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6345 11.4041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0495 -7.4315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5318 1.6381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7134 -11.5157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5221 10.1381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8970 -8.6279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9241 -9.3619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 3.8510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0193 14.3903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.3280 -9.4574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3226 -13.4079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1830 3.0499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0256 9.7419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9005 -6.7903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3153 -9.8511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2694 -3.0209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6728 16.4811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4656 -16.8650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3509 -10.2874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3978 0.1381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3882 8.6381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8970 -7.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1920 -9.3619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9959 2.6381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6561 -6.3619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9241 7.6381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3260 -5.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7279 1.6381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6561 -4.3619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9241 5.6381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0580 -4.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3260 1.1381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7901 -1.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0580 3.1381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0580 -2.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0580 0.1381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6242 2.1190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.3172 14.0698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1994 -10.7712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2246 -12.0683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6108 -0.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.7233 13.6261 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0 0 165285 1 0 0 0 0 166286 1 0 0 0 0 166287 1 0 0 0 0 167288 1 0 0 0 0 167289 1 0 0 0 0 M END $$$$ DR1827 ICN-2001-3 -OEChem-05042004312D 47 50 0 1 0 0 0 0 0999 V2000 9.1815 -5.6589 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 -0.7198 0.0000 P 0 0 1 0 0 0 0 0 0 0 0 0 8.3116 -1.3877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6168 -1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 0.4369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2351 0.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 2.5442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 4.1536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.8489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.3489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1054 -2.3662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1548 -2.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4105 -2.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8496 -3.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 0.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 1.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6434 -4.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8002 -2.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3877 -4.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5445 -3.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 3.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3383 -4.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9775 -2.9729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6669 -3.0594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4468 -3.2238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8353 -1.7778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0829 -2.5354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8704 0.3180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2772 0.8503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5812 1.4748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 2.0071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 1.5063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 0.9740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0541 -4.2052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9280 -2.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1338 -3.1986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 3.3489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7997 -4.7838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.5389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 5.6589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 5.6589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 2 16 1 6 0 0 0 3 12 1 0 0 0 0 4 14 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 7 25 1 0 0 0 0 8 24 1 0 0 0 0 8 25 2 0 0 0 0 9 21 2 0 0 0 0 9 28 1 0 0 0 0 10 27 1 0 0 0 0 10 28 2 0 0 0 0 11 27 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 6 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 22 1 0 0 0 0 19 40 1 0 0 0 0 20 23 2 0 0 0 0 20 41 1 0 0 0 0 21 24 1 0 0 0 0 22 26 2 0 0 0 0 23 26 1 0 0 0 0 23 42 1 0 0 0 0 24 27 2 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 28 45 1 0 0 0 0 M END $$$$ DR1828 SSR-97193 -OEChem-05042004202D 52 53 0 0 0 0 0 0 0999 V2000 5.3084 2.1799 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 2.0000 -4.6921 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.8994 0.7799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.6680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -4.6680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2052 0.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -0.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8962 1.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1562 0.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8961 1.3709 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 6.3961 -1.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5871 0.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -2.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7151 3.0934 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 9.8504 0.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6915 1.7581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -3.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2151 3.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -3.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6932 3.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -4.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8842 4.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -2.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7978 4.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -4.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -4.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -4.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5026 1.4998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8313 1.9875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8652 -0.4366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6448 -0.2709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6082 -1.7506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0067 -1.0603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9975 0.2282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9932 -1.3580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6588 -0.1187 0.0000 H 0 0 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32 1 0 0 0 0 10 12 2 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 18 1 0 0 0 0 14 20 2 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 21 1 0 0 0 0 17 23 1 0 0 0 0 18 22 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 25 2 0 0 0 0 19 45 1 0 0 0 0 20 24 1 0 0 0 0 20 46 1 0 0 0 0 21 26 1 0 0 0 0 22 24 2 0 0 0 0 22 47 1 0 0 0 0 23 27 2 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 28 2 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 M CHG 3 1 2 10 -1 14 -1 M END $$$$ DR1829 GSK-1265744 -OEChem-05042004192D 46 49 0 1 0 0 0 0 0999 V2000 2.0000 -1.4458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7436 -4.4391 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.9308 1.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1186 4.0883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3701 4.1229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5884 3.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7205 1.5608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9846 2.5883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2525 1.5883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5923 0.0642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9846 1.5883 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9308 2.8931 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1186 1.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5144 2.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1186 3.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2525 2.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2415 3.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3586 1.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3586 3.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4525 1.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4525 2.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5884 1.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7282 -0.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -1.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -2.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6038 -2.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7398 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N 0 0 0 0 0 0 0 0 0 0 0 0 5.0415 -4.3226 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1755 -3.8226 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1755 -2.8226 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0123 -4.2182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0415 -2.3226 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9075 -3.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8323 -5.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7513 -2.0341 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9075 -2.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4385 -4.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6176 -3.4522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8436 -5.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4948 -2.4836 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7174 -1.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2248 -2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4957 -5.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0415 -1.3227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4862 -2.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1036 -1.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7183 -0.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7209 -0.7664 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1.8172 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.4385 2.1800 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.2148 0.7835 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.0421 2.4036 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.7010 1.3724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -2.9363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.9821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 1.2501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.1161 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 -0.8839 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0084 0.4208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 -1.3839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 0.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 -1.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 -0.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1161 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 -0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7202 1.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2122 -2.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8184 1.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4201 -1.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3142 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42 1 0 0 0 0 38 93 1 0 0 0 0 38 94 1 0 0 0 0 39 45 1 0 0 0 0 40 95 1 0 0 0 0 40 96 1 0 0 0 0 40 97 1 0 0 0 0 41 98 1 0 0 0 0 41 99 1 0 0 0 0 41100 1 0 0 0 0 42 43 1 0 0 0 0 42 46 1 0 0 0 0 43 47 1 0 0 0 0 43 48 1 0 0 0 0 43 49 1 0 0 0 0 44102 1 0 0 0 0 45 50 2 0 0 0 0 45 51 1 0 0 0 0 46103 1 0 0 0 0 46104 1 0 0 0 0 46105 1 0 0 0 0 47108 1 0 0 0 0 47109 1 0 0 0 0 47110 1 0 0 0 0 48111 1 0 0 0 0 48112 1 0 0 0 0 48113 1 0 0 0 0 49114 1 0 0 0 0 49115 1 0 0 0 0 49116 1 0 0 0 0 50 52 1 0 0 0 0 50117 1 0 0 0 0 51 53 2 0 0 0 0 51118 1 0 0 0 0 52119 1 0 0 0 0 53120 1 0 0 0 0 M END $$$$ DR1834 GS-9620 -OEChem-05042004132D 60 63 0 1 0 0 0 0 0999 V2000 9.7109 -1.1517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -3.1758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 3.3242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -1.1758 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.1808 -3.1758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9407 -1.1412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8468 -2.6966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9292 -4.2104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4782 4.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 2.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 4.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 2.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 1.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 0.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -0.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 1.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -1.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -0.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -1.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 0.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -2.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -2.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9407 -3.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8468 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5788 -1.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4429 -1.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3109 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1750 -1.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0982 4.3187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5430 4.9353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1675 2.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9791 2.3805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6916 5.1163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 4.7788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 4.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 3.1998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0593 2.7165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6608 3.4068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8517 1.6342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7913 -0.2835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3928 0.4068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0457 1.6342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1027 -1.0932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7042 -1.7835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -0.7958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0457 0.0142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -3.7958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1821 -2.1248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9792 -2.1217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8396 -0.6685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0426 -0.6716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9142 -2.1181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7112 -2.1151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4625 -4.5266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3887 -4.5142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4870 -1.6741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7107 -0.8263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8629 -0.6026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 24 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 17 1 0 0 0 0 4 19 1 0 0 0 0 4 21 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 5 49 1 0 0 0 0 6 21 2 0 0 0 0 6 26 1 0 0 0 0 7 25 1 0 0 0 0 7 26 2 0 0 0 0 8 25 1 0 0 0 0 8 56 1 0 0 0 0 8 57 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 22 2 0 0 0 0 18 44 1 0 0 0 0 19 24 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 M END $$$$ DR1835 AS-703026 -OEChem-05042004112D 38 39 0 1 0 0 0 0 0999 V2000 12.0632 2.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 18 1 0 0 0 0 9 3 1 6 0 0 0 3 33 1 0 0 0 0 4 12 1 0 0 0 0 4 38 1 0 0 0 0 5 14 2 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 27 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 30 1 0 0 0 0 8 17 2 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 17 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 23 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 M END $$$$ DR1836 HE-3235 -OEChem-05042004092D 55 58 0 1 0 0 0 0 0999 V2000 8.5677 1.8849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -2.4238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 -0.3714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0628 -0.8714 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9288 -0.3714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2868 -0.8783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9288 0.6286 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2787 -1.9199 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 0.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 1.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -1.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 0.9333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 -0.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -0.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 0.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -2.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -0.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -1.9271 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6851 1.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4951 2.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 0.0536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -1.2908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 -1.2167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 -2.7699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 1.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 0.5209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 1.6035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 1.6035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -2.4934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -1.7974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -1.2431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -0.9854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 -2.9167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -2.9136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 0.1524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 0.1678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.2862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 0.5433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -2.9456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -2.9425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 0.1169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 0.7417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 0.1265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 1.6286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 2.2486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 1.6286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -0.2569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -0.9435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 -2.5471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9833 2.3449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9973 2.4696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 1 0 0 0 1 53 1 0 0 0 0 21 2 1 6 0 0 0 2 54 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 24 1 6 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 25 1 1 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 26 1 6 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 1 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 19 1 1 0 0 0 8 14 1 0 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0.6036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.1036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 1.1036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5982 -1.9944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6620 1.3124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7355 -1.7038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1620 0.4464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9201 -4.4569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5060 -2.7751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2320 -0.6285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.2624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8301 -1.1285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2566 -3.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1620 2.1785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -1.1285 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3660 -2.1285 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4995 -1.6285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -0.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2320 -2.6285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.7093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.7093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 4.1580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 4.1580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.9930 0.0000 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0 0 0 0 65120 1 0 0 0 0 M END $$$$ DR1841 E-6005 -OEChem-05042004022D 59 62 0 0 0 0 0 0 0999 V2000 4.5320 2.2138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5320 4.2621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.2379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3022 2.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3022 4.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3961 2.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3961 3.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6641 2.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5359 5.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3094 1.5833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.0479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3094 4.8926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.0479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.3821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.5721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.4521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.9279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 5.2379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.8579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 5.2379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.9521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9720 3.2486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1260 3.0184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3562 2.1723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1559 5.2597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5383 5.8821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 5.2645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.7251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.5721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 32 1 0 0 0 0 2 18 1 0 0 0 0 2 33 1 0 0 0 0 3 24 2 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 34 2 0 0 0 0 6 11 2 0 0 0 0 6 21 1 0 0 0 0 7 13 1 0 0 0 0 7 21 2 0 0 0 0 8 19 1 0 0 0 0 8 24 1 0 0 0 0 8 42 1 0 0 0 0 9 21 1 0 0 0 0 9 28 1 0 0 0 0 9 43 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 12 15 2 0 0 0 0 12 20 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 19 22 2 0 0 0 0 20 23 2 0 0 0 0 20 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 30 1 0 0 0 0 26 44 1 0 0 0 0 27 31 2 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 29 34 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 M END $$$$ DR1842 BIIB-014 -OEChem-05042004002D 39 42 0 0 0 0 0 0 0999 V2000 3.4600 2.4031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 -0.9894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6648 -0.1847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 0.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.3153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3059 -2.7648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.1847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3919 -1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3704 -2.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0382 -1.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0168 -1.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6811 -3.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3274 -2.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6596 -3.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.8153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6846 -0.8638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0780 2.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 3.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 3.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7781 -2.0273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3713 -2.5596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8456 -0.8125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2670 -3.5582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8522 -3.8922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1461 -1.2778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0987 -0.4023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2231 -0.4497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6677 2.2115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4985 -3.3542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7200 -2.3034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1334 3.8557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4046 3.8557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.8047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 24 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 4 12 1 0 0 0 0 5 11 2 0 0 0 0 5 21 1 0 0 0 0 6 15 1 0 0 0 0 6 21 2 0 0 0 0 7 17 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 21 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 14 17 2 0 0 0 0 14 20 1 0 0 0 0 15 19 1 0 0 0 0 16 18 2 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 18 29 1 0 0 0 0 19 22 2 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 22 23 1 0 0 0 0 22 33 1 0 0 0 0 23 24 2 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 M END $$$$ DR1843 SHR-1020 -OEChem-05042003582D 57 60 0 0 0 0 0 0 0999 V2000 14.5199 0.3346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7084 -1.7014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 -0.5261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4239 -2.1623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 1.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 0.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3191 2.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5920 0.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0920 -0.5874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0807 -0.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2869 -1.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6869 -1.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8250 -0.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2375 -1.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7756 -0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9818 -1.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 -0.1137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -0.8040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -1.1963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -1.1963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.7536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.7536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 0.3037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.3037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2010 -1.1154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9084 1.8413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5117 2.6232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7297 2.2265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9020 0.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.3037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.3037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 2.1710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 2.8612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 3.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.0886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 2.2417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3570 -2.7786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6972 0.5841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3653 -2.5863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5711 -1.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 13 2 0 0 0 0 3 26 2 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 5 39 1 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 54 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 21 2 0 0 0 0 18 43 1 0 0 0 0 19 23 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 24 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 22 25 2 0 0 0 0 22 27 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 28 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 30 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 30 57 1 0 0 0 0 M END $$$$ DR1844 JNJ-37822681 -OEChem-05042003572D 43 45 0 0 0 0 0 0 0999 V2000 11.5263 1.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -0.2010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -0.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -1.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 0.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 1.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -1.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -1.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -1.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -1.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 0.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -0.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 24 1 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 5 26 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 17 2 0 0 0 0 9 25 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 39 1 0 0 0 0 19 22 2 0 0 0 0 19 40 1 0 0 0 0 20 23 2 0 0 0 0 20 41 1 0 0 0 0 21 24 2 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 25 26 1 0 0 0 0 M END $$$$ DR1845 MB-07811 -OEChem-05042003572D 67 70 0 1 0 0 0 0 0999 V2000 2.0000 -5.3590 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.8949 0.0000 P 0 0 1 0 0 0 0 0 0 0 0 0 4.5000 -2.7610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -1.8949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -0.3949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -1.3949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 5.6051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.6270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0000 -3.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -2.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -4.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 2.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 3.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7320 4.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7320 2.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 2.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 3.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 4.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 0.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 3.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7320 1.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -4.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -5.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7320 5.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 5.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 2.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 2.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1962 4.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 2.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 5.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -6.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -6.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3800 -3.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8923 -4.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5826 -3.8390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9750 -3.1595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9750 -2.3624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7880 -0.3123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3894 -1.0026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6540 4.1877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2554 3.4974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7932 3.2951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 2.9851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2690 0.7951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4631 0.7951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 -3.9561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 -5.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1951 5.4151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9081 2.0681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1350 2.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2881 3.1420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4440 3.1420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 2.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8240 2.0681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5062 3.5681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7331 4.4151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8862 4.6420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7101 2.6051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 1.9851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9501 2.6051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 6.2251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 -6.7620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 -6.7620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 6.2251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 2 12 1 1 0 0 0 3 8 1 0 0 0 0 4 10 1 0 0 0 0 5 12 1 0 0 0 0 5 20 1 0 0 0 0 7 27 1 0 0 0 0 7 67 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 1 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 24 2 0 0 0 0 11 25 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 21 2 0 0 0 0 15 26 1 0 0 0 0 16 22 1 0 0 0 0 16 28 1 0 0 0 0 17 23 2 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 27 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 33 1 0 0 0 0 24 49 1 0 0 0 0 25 34 2 0 0 0 0 25 50 1 0 0 0 0 26 32 2 0 0 0 0 26 51 1 0 0 0 0 27 32 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 33 35 2 0 0 0 0 34 35 1 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 M END $$$$ DR1846 LY-2603618 -OEChem-05042003542D 49 51 0 1 0 0 0 0 0999 V2000 9.4651 -2.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -1.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -1.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -1.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -1.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1131 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3531 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3732 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6002 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7532 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 13 1 0 0 0 0 3 15 1 0 0 0 0 4 22 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 37 1 0 0 0 0 6 16 1 0 0 0 0 6 22 1 0 0 0 0 6 40 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 44 1 0 0 0 0 8 23 2 0 0 0 0 8 26 1 0 0 0 0 9 24 2 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 6 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 23 24 1 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END $$$$ DR1847 ABT-384 -OEChem-05042003532D 69 73 0 1 0 0 0 0 0999 V2000 2.0000 -6.0220 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8106 -7.1808 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9694 -6.3701 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9191 6.5608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3167 2.0235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6112 2.3249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6512 6.5608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0288 -0.2876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 -2.2571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2725 -3.8849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7851 5.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9489 3.6125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6213 3.6125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0941 3.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7851 3.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9489 4.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6213 4.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0941 4.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1121 3.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9997 2.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7851 6.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3769 1.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2029 0.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1876 0.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2182 0.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0891 -0.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7946 -0.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9151 -1.6140 0.0000 C 0 0 0 0 0 0 0 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0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M CHG 2 2 -1 8 1 M END $$$$ DR1851 BML1-E04 -OEChem-05042004152D 56 55 0 1 0 0 0 0 0999 V2000 11.5263 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6603 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -3.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -3.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 3.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 3.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -3.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -3.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 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0 4 20 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 12 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 15 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 18 1 0 0 0 0 11 37 1 0 0 0 0 12 16 2 0 0 0 0 12 38 1 0 0 0 0 13 20 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 17 19 1 0 0 0 0 17 47 1 0 0 0 0 18 21 2 0 0 0 0 18 48 1 0 0 0 0 19 22 2 0 0 0 0 19 49 1 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 23 53 1 0 0 0 0 24 55 1 0 0 0 0 M END $$$$ DR1852 SQ-109 -OEChem-05042004152D 62 64 0 0 0 0 0 0 0999 V2000 5.2163 -0.3114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8552 -0.1219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -0.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -1.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -2.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -1.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -1.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -1.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -1.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8876 -2.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -2.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1822 -0.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8893 0.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5624 0.5852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5283 0.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2354 1.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2013 0.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9766 1.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9084 1.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8743 1.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5814 1.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5474 1.6712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3226 2.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 0.0843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1016 -2.1668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8478 -3.0245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3444 -1.6280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0820 -1.2558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6383 -0.8578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3885 -1.5534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 -0.4359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 -1.1262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 -3.4332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4127 -3.2255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -2.7844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 -2.7844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 -2.0759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 -3.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0558 0.2875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9202 -1.1321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6901 -0.9258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1513 0.6988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3814 0.4925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0157 -0.7208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8244 1.1471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0545 0.9408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6887 -0.2725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9393 0.2127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7092 0.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5754 2.1598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8161 2.5983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3777 1.8389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1704 2.0437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4005 1.8374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0348 0.6241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3869 1.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1462 1.5108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7078 2.2701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9215 3.0564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1622 3.4948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7238 2.7355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 1 40 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 2 45 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 25 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 26 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 27 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 2 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 22 2 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 M END $$$$ DR1853 ABT-751 -OEChem-05042004052D 43 45 0 0 0 0 0 0 0999 V2000 5.4641 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 4 18 1 0 0 0 0 4 26 1 0 0 0 0 5 25 1 0 0 0 0 5 43 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 22 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 12 16 1 0 0 0 0 12 28 1 0 0 0 0 13 17 2 0 0 0 0 13 29 1 0 0 0 0 14 19 2 0 0 0 0 14 31 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 18 2 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 19 22 1 0 0 0 0 19 34 1 0 0 0 0 20 23 1 0 0 0 0 20 35 1 0 0 0 0 21 24 2 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 25 2 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 M END $$$$ DR1854 XL-147 -OEChem-05042003592D 47 51 0 0 0 0 0 0 0999 V2000 6.3981 -1.5374 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5960 5.5374 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3981 -1.5374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3981 -1.5374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.5374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.4626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 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3.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -5.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 -0.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 1.1526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 -2.7274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 -2.7274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 -4.3474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 -4.3474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 2.6526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 2.6526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.1921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 2.1172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 4.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.3703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 1.2954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7781 -5.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -6.1574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0181 -5.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 5 11 1 0 0 0 0 5 32 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 6 33 1 0 0 0 0 7 11 2 0 0 0 0 7 14 1 0 0 0 0 8 13 2 0 0 0 0 8 15 1 0 0 0 0 9 26 2 0 0 0 0 10 27 2 0 0 0 0 11 13 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 14 15 1 0 0 0 0 14 23 2 0 0 0 0 15 25 2 0 0 0 0 16 22 2 0 0 0 0 16 24 1 0 0 0 0 17 20 1 0 0 0 0 17 34 1 0 0 0 0 18 21 2 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 31 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 26 1 0 0 0 0 22 38 1 0 0 0 0 23 29 1 0 0 0 0 23 40 1 0 0 0 0 24 28 2 0 0 0 0 24 39 1 0 0 0 0 25 30 1 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 42 1 0 0 0 0 29 30 2 0 0 0 0 29 43 1 0 0 0 0 30 44 1 0 0 0 0 31 45 1 0 0 0 0 31 46 1 0 0 0 0 31 47 1 0 0 0 0 M END $$$$ DR1855 PNU-100480 -OEChem-05042004132D 44 46 0 1 0 0 0 0 0999 V2000 4.2634 -5.4920 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5313 -2.4920 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7634 2.0469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0234 0.7868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.4739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 0.5080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 -3.4920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 3.7694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 2.0469 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4543 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1294 -3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 -3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 -0.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 2.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 -2.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1294 -4.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 -4.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0724 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 -0.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1294 -0.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 -1.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1294 -1.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 4.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 5.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0448 2.5993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8879 1.3480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1443 0.5589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7400 -4.0996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3414 -3.4094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1853 -3.4094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7868 -4.0996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6616 3.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7449 2.4099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3414 -5.5746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7400 -4.8843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7868 -4.8843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1853 -5.5746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8604 -0.6820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6663 -0.6820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6663 -2.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1989 3.8342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9677 5.2398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 6.0584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8349 5.7442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 21 1 0 0 0 0 3 9 1 0 0 0 0 3 18 1 0 0 0 0 4 18 2 0 0 0 0 5 23 2 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 14 1 0 0 0 0 8 23 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 6 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 16 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 17 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 20 22 2 0 0 0 0 20 39 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END $$$$ DR1856 MPC-4326 -OEChem-05042004132D 98102 0 1 0 0 0 0 0999 V2000 6.8639 -2.6896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7890 0.3969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9346 -1.1097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0037 -1.1862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -2.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4075 -0.6762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3910 -1.1372 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2570 -0.6372 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5249 -0.6372 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2570 0.3628 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6149 -1.1441 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1509 0.8974 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6069 -2.1857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.0570 0.3836 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4070 -2.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5249 0.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1509 -1.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3910 0.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5090 -2.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0570 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6715 -2.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3610 1.9113 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6881 -0.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0338 -1.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5991 -1.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8193 1.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3901 2.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6226 -0.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7318 -2.1929 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7402 -1.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9269 -0.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1748 -3.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1748 -3.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6875 2.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9908 3.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7106 2.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9998 -2.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1319 -2.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2678 -2.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7644 -3.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7711 -1.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -1.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2611 -0.2122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2504 1.2127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4582 1.3900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6102 -3.0357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6251 -2.7592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0162 -2.0632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3129 0.9454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9144 0.2551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7463 -1.6417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5446 -1.6509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7895 1.3377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9924 1.3377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1117 -3.1825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9099 -3.1794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2661 -1.2418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6679 -0.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7631 1.7476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0963 -0.1134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2982 -0.0980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5588 -2.3018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4323 -2.3782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5087 -1.5048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0165 -1.7890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8112 -2.1595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1817 -1.3648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1886 0.5863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3534 1.3992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9782 2.2229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2567 2.6321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2426 -0.1489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6274 0.4759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0027 -0.1393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7307 -2.8129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5357 -0.5227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1286 -1.2093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6367 -3.2954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8669 -4.1415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7130 -3.9113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6391 -3.9116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4869 -4.1352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7106 -3.2874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5816 3.4153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1789 4.1941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4000 3.7914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3283 0.0911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2930 2.8950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5225 1.8459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7315 -3.1563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5286 -3.1594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2287 -2.7316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4524 -3.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3002 -3.3557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3068 -1.6275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0832 -0.7797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2354 -1.0034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29 1 1 1 0 0 0 1 37 1 0 0 0 0 2 31 1 0 0 0 0 2 87 1 0 0 0 0 3 31 2 0 0 0 0 4 37 2 0 0 0 0 5 42 1 0 0 0 0 5 98 1 0 0 0 0 6 42 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 24 1 1 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 8 25 1 6 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 43 1 6 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 44 1 1 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 11 28 1 1 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 12 45 1 6 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 13 46 1 6 0 0 0 14 20 1 0 0 0 0 14 26 1 0 0 0 0 14 31 1 1 0 0 0 15 19 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 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1 0 0 0 0 41 96 1 0 0 0 0 41 97 1 0 0 0 0 M END $$$$ DR1857 KNI-272 -OEChem-05042004072D 87 90 0 1 0 0 0 0 0999 V2000 5.8301 5.3541 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.8152 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.3152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2981 3.1158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.6848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.6848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8334 4.7631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.6848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 -6.2056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1391 4.4030 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 1.3152 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 2.3152 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8301 5.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5211 4.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8152 0.0000 C 0 0 0 0 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0 0 0 10.2100 6.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4747 6.5556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5184 6.1398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0408 5.4045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7762 4.9269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.4352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -0.9948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.6252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -0.7674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -0.0771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.9948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.4352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.6252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -3.0771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -3.7674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.7783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.6252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 1.8522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -4.8748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -7.3048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 -4.0302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -6.4948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 -7.3394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 -4.8519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 31 1 0 0 0 0 2 37 1 0 0 0 0 3 16 1 0 0 0 0 3 67 1 0 0 0 0 4 19 2 0 0 0 0 5 20 2 0 0 0 0 6 27 2 0 0 0 0 7 36 1 0 0 0 0 7 38 1 0 0 0 0 8 35 2 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 56 1 0 0 0 0 11 15 1 0 0 0 0 11 27 1 0 0 0 0 11 57 1 0 0 0 0 28 12 1 6 0 0 0 12 35 1 0 0 0 0 12 73 1 0 0 0 0 13 45 2 0 0 0 0 13 46 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 1 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 15 48 1 0 0 0 0 16 19 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 28 1 0 0 0 0 28 31 1 0 0 0 0 28 68 1 0 0 0 0 29 32 1 0 0 0 0 29 69 1 0 0 0 0 30 33 2 0 0 0 0 30 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 34 2 0 0 0 0 32 74 1 0 0 0 0 33 34 1 0 0 0 0 33 75 1 0 0 0 0 34 76 1 0 0 0 0 35 36 1 0 0 0 0 36 77 1 0 0 0 0 36 78 1 0 0 0 0 37 79 1 0 0 0 0 37 80 1 0 0 0 0 37 81 1 0 0 0 0 38 39 1 0 0 0 0 38 41 2 0 0 0 0 39 40 2 0 0 0 0 39 43 1 0 0 0 0 40 42 1 0 0 0 0 40 45 1 0 0 0 0 41 44 1 0 0 0 0 41 82 1 0 0 0 0 42 44 2 0 0 0 0 42 83 1 0 0 0 0 43 46 2 0 0 0 0 43 84 1 0 0 0 0 44 85 1 0 0 0 0 45 86 1 0 0 0 0 46 87 1 0 0 0 0 M END $$$$ DR1858 CYC-202 -OEChem-05042003572D 52 54 0 1 0 0 0 0 0999 V2000 2.5369 2.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6793 2.3050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6793 0.6955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.4998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9900 3.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0002 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2629 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9685 3.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3221 3.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1826 3.8448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.6202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 0.4176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 1.1079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.1202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8829 1.5002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0963 2.8550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5751 3.5896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8406 4.0684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7836 4.4138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9081 4.4612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8607 3.5857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 2.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 2.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -0.8098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 1.0372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 -0.0367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 -0.4172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 -1.1074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -2.1898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -3.8098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.6198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 47 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 2 15 1 0 0 0 0 9 3 1 6 0 0 0 3 14 1 0 0 0 0 3 31 1 0 0 0 0 4 10 2 0 0 0 0 4 14 1 0 0 0 0 5 11 1 0 0 0 0 5 15 2 0 0 0 0 6 13 1 0 0 0 0 6 14 2 0 0 0 0 7 13 1 0 0 0 0 7 20 1 0 0 0 0 7 41 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 19 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 M END $$$$ DR1859 Desmethylastemizole -OEChem-05042003572D 62 66 0 0 0 0 0 0 0999 V2000 2.3176 5.8303 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.2619 -5.8303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -1.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 1.0979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.9026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.2931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 0.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -2.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -2.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 1.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -3.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 2.8531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 3.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -3.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -4.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2619 -4.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -4.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 4.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3426 3.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -4.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9639 5.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6747 4.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9854 5.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0719 0.7688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7869 -0.2356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7869 -1.0327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3445 0.4439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6542 0.8424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 -1.7123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 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4.0076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8819 -5.8303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 30 1 0 0 0 0 2 62 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 4 45 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 17 1 0 0 0 0 6 14 2 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 34 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 16 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 20 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 19 50 1 0 0 0 0 20 28 2 0 0 0 0 20 29 1 0 0 0 0 21 26 1 0 0 0 0 21 51 1 0 0 0 0 22 27 2 0 0 0 0 22 52 1 0 0 0 0 23 25 1 0 0 0 0 23 53 1 0 0 0 0 24 25 2 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 26 30 2 0 0 0 0 26 56 1 0 0 0 0 27 30 1 0 0 0 0 27 57 1 0 0 0 0 28 31 1 0 0 0 0 28 58 1 0 0 0 0 29 32 2 0 0 0 0 29 59 1 0 0 0 0 31 33 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 M END $$$$ DR1860 LY-333531 -OEChem-05042003572D 63 68 0 1 0 0 0 0 0999 V2000 5.0123 2.2952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3688 -4.0390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8586 -4.0390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4395 -0.3247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7880 -0.3247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7669 3.9682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6137 -4.3141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2152 2.2952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6194 1.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0353 0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6076 -1.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4116 -0.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5155 -1.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1107 -2.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4740 3.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6199 -1.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9426 -1.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1168 -2.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1922 0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7120 -1.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8159 -0.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6081 1.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2849 -1.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4178 -3.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2157 0.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8097 -3.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4235 -1.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8040 -1.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0118 0.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1236 -0.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2275 -1.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0257 4.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8010 3.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1039 -0.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8141 2.4556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0501 0.9412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1334 1.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6046 1.0292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5213 0.2365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0359 2.9990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8296 3.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3260 -1.2503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7062 0.2365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6229 1.0292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0941 1.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1774 0.9412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9015 -1.2503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1509 0.6694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4883 -2.5406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6137 -4.9341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7392 -2.5406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0766 0.6694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6252 0.0130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7939 -1.5920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6246 4.7736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1862 5.5330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4269 5.0946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6405 4.3082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2021 3.5489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9615 3.1105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 -1.5920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6023 0.0130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 22 1 0 0 0 0 2 24 2 0 0 0 0 3 26 2 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 17 1 0 0 0 0 5 19 1 0 0 0 0 5 21 1 0 0 0 0 5 23 1 0 0 0 0 6 15 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 24 1 0 0 0 0 7 26 1 0 0 0 0 7 51 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 6 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 13 1 0 0 0 0 12 25 2 0 0 0 0 13 27 2 0 0 0 0 14 18 2 0 0 0 0 14 24 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 16 23 2 0 0 0 0 17 43 1 0 0 0 0 18 26 1 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 28 2 0 0 0 0 21 29 2 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 25 30 1 0 0 0 0 25 49 1 0 0 0 0 27 31 1 0 0 0 0 27 50 1 0 0 0 0 28 34 1 0 0 0 0 28 52 1 0 0 0 0 29 35 1 0 0 0 0 29 53 1 0 0 0 0 30 31 2 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 35 2 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 M END $$$$ DR1861 EBP-994 -OEChem-05042003562D 67 71 0 1 0 0 0 0 0999 V2000 4.4177 2.4561 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 9.6749 5.0417 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.0417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9714 -0.7853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8374 -5.2853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8374 0.7147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7034 -3.7853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4909 3.4284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5694 -5.2853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8374 2.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8374 3.7147 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7034 2.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9714 2.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7034 1.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9714 1.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7034 -1.7853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9364 4.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7384 4.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7034 -0.7853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8374 -0.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5694 -2.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8374 -2.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7139 5.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9609 5.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5694 -3.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8374 -3.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3374 5.9053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3374 5.9053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1839 3.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7234 5.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9514 5.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1862 3.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9544 4.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7034 -4.7853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4886 3.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7204 4.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3744 3.0247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1177 3.2625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3140 2.1070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9155 2.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7593 2.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3608 2.1070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9155 0.6321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3140 1.3223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3608 1.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7593 0.6321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1665 -1.4753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3140 -0.8930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9155 -0.2027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1800 -2.3930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7815 -1.7027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6253 -1.7027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2268 -2.3930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7815 -3.8679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1800 -3.1777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2268 -3.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6253 -3.8679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4754 6.5098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7788 6.1743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8960 6.1743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1995 6.5098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5925 6.0519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0824 6.0518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7333 3.3043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9415 3.3042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5694 -5.9053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1063 -4.9753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 36 1 0 0 0 0 3 33 1 0 0 0 0 4 20 2 0 0 0 0 5 34 2 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 34 1 0 0 0 0 8 18 1 0 0 0 0 8 35 2 0 0 0 0 9 34 1 0 0 0 0 9 66 1 0 0 0 0 9 67 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 38 1 1 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 47 1 0 0 0 0 17 23 2 0 0 0 0 17 29 1 0 0 0 0 18 24 2 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 21 25 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 26 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 27 1 0 0 0 0 23 30 1 0 0 0 0 24 28 1 0 0 0 0 24 31 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 32 2 0 0 0 0 30 33 2 0 0 0 0 30 62 1 0 0 0 0 31 36 2 0 0 0 0 31 63 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 35 36 1 0 0 0 0 35 65 1 0 0 0 0 M END $$$$ DR1862 NSC-603071 -OEChem-05042004282D 44 48 0 1 0 0 0 0 0999 V2000 5.7236 4.1410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6176 2.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1096 2.5718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4936 4.1168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9756 1.0718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2532 -1.2288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3582 -3.3552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6176 2.5786 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7076 2.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8416 0.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8416 2.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2386 0.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7076 1.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6437 -0.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6324 -0.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9756 2.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1076 1.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8255 3.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6256 3.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2072 -1.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8086 -2.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5976 0.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8385 -2.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3539 -3.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4851 -3.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9804 -4.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0531 -4.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8731 0.9055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7021 0.0939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2446 0.7618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5779 1.3028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5871 2.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6075 4.1937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2164 3.4978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5898 -1.4992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0643 1.1628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2814 0.3133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1309 0.5305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9213 2.0266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1010 -2.9695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7255 -4.7062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4191 -4.5297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0990 -3.9184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 8 2 1 1 0 0 0 2 39 1 0 0 0 0 3 16 2 0 0 0 0 4 19 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 6 15 2 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 20 2 0 0 0 0 17 22 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 40 1 0 0 0 0 26 27 2 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 M END $$$$ DR1863 NSC-659853 -OEChem-05042004262D 48 51 0 1 0 0 0 0 0999 V2000 8.6524 2.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0185 0.1839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0024 -1.9077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3955 1.1446 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3955 0.1446 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5294 -0.3554 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6634 0.1446 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3417 1.4493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5294 1.6446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3417 -0.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6634 1.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9253 0.6446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5455 -1.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3955 2.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7534 -0.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6475 -1.9246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7454 -1.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8266 0.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -1.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8787 -0.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8703 -1.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0301 1.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4854 -0.7006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2688 -0.7747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3995 0.5696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9542 1.5455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9280 2.1196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1309 2.1196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0907 -0.7270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8791 -0.4693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4514 1.7272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0528 1.0370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3862 0.2299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3862 1.0593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7635 -1.9773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1546 -1.2814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0155 2.1446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3955 2.7646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7755 2.1446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2502 -2.4006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0484 -2.3975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2590 2.5277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8385 0.8217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8124 -2.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6500 1.1766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0372 1.8038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4101 1.1910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 1 0 0 0 1 42 1 0 0 0 0 2 20 1 0 0 0 0 2 22 1 0 0 0 0 3 21 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 1 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 23 1 6 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 24 1 1 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 25 1 6 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 20 21 2 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 M END $$$$ DR1864 MKC-442 -OEChem-05042004242D 44 45 0 0 0 0 0 0 0999 V2000 5.4641 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 18 1 0 0 0 0 2 10 2 0 0 0 0 3 13 2 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 9 15 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 16 35 1 0 0 0 0 17 20 2 0 0 0 0 17 36 1 0 0 0 0 18 22 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 M END $$$$ DR1865 BRN-0456976 -OEChem-05042004232D 59 61 0 0 0 0 0 0 0999 V2000 2.7660 1.8116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3637 3.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1554 4.1277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 -0.4892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9718 2.3768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 1.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6058 1.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3378 1.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6058 0.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3378 0.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 -1.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7057 2.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9718 2.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6058 -1.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7981 3.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5642 4.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6058 -2.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4718 1.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4718 3.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 4.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4718 1.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4718 3.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7397 -3.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 -3.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9718 2.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7397 -4.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 -4.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6058 -4.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3937 1.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9952 0.9031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9484 0.9031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5499 1.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9952 0.1184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3937 -0.5718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5499 -0.5718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9484 0.1184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6838 -2.0718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0824 -1.3816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3937 -1.4066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9952 -2.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8742 3.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1468 4.2165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1618 0.9738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1618 3.7798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0011 5.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2829 5.5998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7800 4.8816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3985 2.9293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 2.8529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6015 1.9794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7818 0.9738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7818 3.7798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2028 -3.1792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0087 -3.1792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5918 2.3768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2028 -4.7992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0087 -4.7992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6058 -5.6092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 21 1 0 0 0 0 2 12 2 0 0 0 0 3 15 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 22 1 0 0 0 0 18 44 1 0 0 0 0 19 23 2 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 26 2 0 0 0 0 22 52 1 0 0 0 0 23 26 1 0 0 0 0 23 53 1 0 0 0 0 24 27 1 0 0 0 0 24 54 1 0 0 0 0 25 28 2 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 27 29 2 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 M END $$$$ DR1866 WR-6026 -OEChem-05042004092D 58 59 0 0 0 0 0 0 0999 V2000 5.4641 4.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 2.1980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 4.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 3.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9446 5.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 2.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.6596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.6847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -3.1596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.1596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.3153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 0.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -5.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -4.6596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.7924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.7924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -4.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -5.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -5.8042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.3042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 4.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5645 5.2745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9374 5.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3246 5.2601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 2.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 5.2327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 5.2327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 25 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 3 42 1 0 0 0 0 4 16 2 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 15 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 16 1 0 0 0 0 13 18 2 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 49 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 50 1 0 0 0 0 22 24 2 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 M END $$$$ DR1867 BP-12941 -OEChem-05042003582D 20 20 0 0 0 0 0 0 0999 V2000 5.4641 2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 5 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 7 9 2 0 0 0 0 7 17 1 0 0 0 0 8 10 2 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 M END $$$$ DR1868 HSDB-1516 -OEChem-05042004152D 51 53 0 1 0 0 0 0 0999 V2000 6.8970 0.1029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2983 -0.9152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 0.0565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3929 1.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5839 1.8019 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.4793 0.8074 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.9807 2.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7996 0.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1771 2.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8916 -0.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7649 3.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3582 4.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7594 3.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3092 -0.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 -1.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 0.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0657 2.1921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8695 0.3255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4823 1.6587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3451 2.5247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4791 2.3876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2332 0.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0518 -0.2658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3660 0.5527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5605 2.7802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9246 4.6902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1060 5.0044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7918 4.1858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6946 2.8033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3760 3.3551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8242 4.0365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1384 -1.3021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8665 -0.9779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 -1.9512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0669 0.8308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.8554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.5457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.2480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.2480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 10 2 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 26 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 2 0 0 0 0 9 34 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 22 24 2 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 M END $$$$ DR1869 ARQ-501 -OEChem-05042004082D 32 34 0 0 0 0 0 0 0999 V2000 3.9061 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6660 -2.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3981 -1.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9061 -1.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8000 -0.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8000 0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5033 1.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6660 0.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6660 -1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5320 0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5320 -0.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6500 1.7569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4420 0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5480 2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4501 1.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3891 -0.6994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7909 -1.3891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5124 -1.7983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3107 -1.7891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0024 0.8600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.2424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9976 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0415 1.4121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1954 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9652 0.7962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1095 2.0606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9754 0.4060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5456 2.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9882 2.0717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 2 12 2 0 0 0 0 3 14 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 15 2 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 16 18 1 0 0 0 0 16 30 1 0 0 0 0 17 18 2 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END $$$$ DR1870 CS-5245 -OEChem-05042004322D 46 48 0 1 0 0 0 0 0999 V2000 5.5000 0.2239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1014 -3.6036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4551 -4.1416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8122 -2.4468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -1.1421 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8660 -2.1421 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0000 -0.6421 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8122 -0.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -1.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3958 -1.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -2.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1229 -3.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4121 -4.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 2.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 3.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 3.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 4.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9560 -0.2969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9560 -2.9873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3496 -0.5281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5612 -0.2704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6015 -3.1170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3985 -3.1170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9219 -0.5595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 -1.2497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8567 -2.0568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8567 -1.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 -2.0344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9219 -2.7247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 0.2239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8228 -4.7467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6047 -5.1434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0014 -4.3615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 2.8220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 1.4191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.8220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 4.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5369 4.2441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 5.0910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4631 4.8641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 6 0 0 0 1 36 1 0 0 0 0 2 14 1 0 0 0 0 2 17 1 0 0 0 0 3 14 2 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 24 1 1 0 0 0 6 9 1 0 0 0 0 6 25 1 1 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 3 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 20 2 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 M END $$$$ DR1871 CS-505 -OEChem-05042004052D 70 71 0 1 0 0 0 0 0999 V2000 2.8660 -0.8442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.6558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.6558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.3511 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 -0.8442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 1.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 1.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 -0.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6995 -0.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0102 -1.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9887 -1.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2993 -2.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2778 -3.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.3442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 -2.3442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -2.3442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5885 -4.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5670 -4.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4548 0.7411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4548 1.5706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9477 2.2698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1593 2.5275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1072 -0.6868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7004 -1.2191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3133 -0.7183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7201 -0.1860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3963 -1.8435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9896 -2.3758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6025 -1.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0092 -1.3427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.1558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.1558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.2635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.5732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 0.6928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -0.3811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6855 -3.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2788 -3.5326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8916 -3.0318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2984 -2.4994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 -3.3442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.9642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -3.3442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 -1.7242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1120 -2.3442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 -2.9642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -2.9642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3520 -2.3442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -1.7242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9747 -4.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5679 -4.6893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4391 -4.8825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1737 -4.4037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6948 -3.6692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.2758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 28 1 0 0 0 0 2 70 1 0 0 0 0 3 28 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 23 1 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 22 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 28 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 24 29 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 29 30 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 M END $$$$ DR1872 EMD-128130 -OEChem-05042004272D 47 50 0 1 0 0 0 0 0999 V2000 14.1923 -1.7673 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 1.7327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.2327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5321 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4603 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4603 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3263 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3263 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1426 1.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7441 1.8153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0646 2.2076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2675 2.2076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9996 -0.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7966 -0.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7316 -0.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5287 -0.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -0.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4592 1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2651 1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0573 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4603 0.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4603 -2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8632 0.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 5 1 0 0 0 0 2 10 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 34 1 0 0 0 0 4 19 2 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 6 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 13 16 1 0 0 0 0 13 38 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 42 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 M END $$$$ DR1873 HOE-239 -OEChem-05042004262D 32 33 0 0 0 0 0 0 0999 V2000 2.8660 -4.1307 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4131 4.6307 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.8144 3.6126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 1.9571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 1.9571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8198 3.7172 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7320 1.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 2.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 1.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 2.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.2133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.4770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3005 1.0584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0818 1.4565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6837 2.2377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8676 3.4097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.0938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.9407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.1676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 19 1 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 3 7 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 12 2 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 14 26 1 0 0 0 0 15 18 2 0 0 0 0 15 27 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 M CHG 2 3 -1 7 1 M END $$$$ DR1874 INCB-024360 -OEChem-05042003562D 38 39 0 0 0 0 0 0 0999 V2000 2.0000 -2.7250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 9.7465 2.7740 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.7250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.3138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0556 3.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4375 1.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3582 2.0537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7955 3.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.3138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 2.3628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6976 2.4650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1013 2.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0524 2.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 2.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3924 3.2703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6127 3.1046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7613 1.8664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5409 2.0322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4870 1.4473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6666 3.6894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1584 2.8798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8265 1.8585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 3 25 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 7 14 1 0 0 0 0 7 38 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 30 1 0 0 0 0 9 16 1 0 0 0 0 9 31 1 0 0 0 0 10 17 2 0 0 0 0 11 18 2 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 19 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 34 1 0 0 0 0 22 24 2 0 0 0 0 22 35 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 37 1 0 0 0 0 M END $$$$ DR1875 Dabigatran -OEChem-05042004282D 96 98 0 0 0 0 0 0 0999 V2000 10.3329 1.0369 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.6289 7.0371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 7.6352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 12.1352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 12.1352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6289 8.7691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1990 1.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8329 1.9030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8329 0.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5453 10.4399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5453 8.8304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 9.1352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6289 8.7691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 7.6352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1289 7.9031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1289 9.6352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 10.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1289 9.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 9.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1289 9.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 9.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 8.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 10.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1289 6.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6289 5.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 10.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8560 11.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1289 6.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 8.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6289 5.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 10.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6289 7.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6289 8.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 10.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 8.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1289 4.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1289 7.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1289 9.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6289 8.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 9.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1289 7.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1289 9.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 11.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6289 8.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 8.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1289 7.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 7.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 7.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 13.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 13.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4669 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7116 9.8472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0213 10.2457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 8.0152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 11.2552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7116 6.3831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0213 6.7816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0463 5.0930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7366 4.6944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 10.4452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4453 11.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0486 11.9797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2667 11.5830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5463 5.9590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2366 5.5605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2116 5.5171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5213 5.9156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3189 8.2322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 10.0275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 10.7178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2116 7.2491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5213 7.6477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6584 10.7428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0569 10.0525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5920 4.1290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4389 3.9021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6659 4.7490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8189 7.3662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8189 10.1721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 9.7552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4389 7.3662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4389 10.1721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 8.9452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.5152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.3252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0135 13.0275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6150 13.7178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7489 9.6352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8189 10.1721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 14.1721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 13.9452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 13.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1569 1.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9300 0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7769 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7359 1.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 1 9 2 0 0 0 0 1 51 1 0 0 0 0 2 32 1 0 0 0 0 2 46 1 0 0 0 0 3 29 2 0 0 0 0 4 43 1 0 0 0 0 4 49 1 0 0 0 0 5 43 2 0 0 0 0 6 46 2 0 0 0 0 7 96 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 27 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 29 1 0 0 0 0 12 31 1 0 0 0 0 12 35 1 0 0 0 0 13 20 1 0 0 0 0 13 33 1 0 0 0 0 13 68 1 0 0 0 0 14 35 1 0 0 0 0 14 47 2 0 0 0 0 15 44 2 3 0 0 0 15 46 1 0 0 0 0 16 44 1 0 0 0 0 16 88 1 0 0 0 0 16 89 1 0 0 0 0 17 19 2 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 21 29 1 0 0 0 0 22 54 1 0 0 0 0 23 26 2 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 28 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 30 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 32 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 30 36 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 34 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 37 2 0 0 0 0 33 38 1 0 0 0 0 34 43 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 35 40 2 0 0 0 0 36 75 1 0 0 0 0 36 76 1 0 0 0 0 36 77 1 0 0 0 0 37 41 1 0 0 0 0 37 78 1 0 0 0 0 38 42 2 0 0 0 0 38 79 1 0 0 0 0 39 41 2 0 0 0 0 39 42 1 0 0 0 0 39 44 1 0 0 0 0 40 45 1 0 0 0 0 40 80 1 0 0 0 0 41 81 1 0 0 0 0 42 82 1 0 0 0 0 45 48 2 0 0 0 0 45 83 1 0 0 0 0 47 48 1 0 0 0 0 47 84 1 0 0 0 0 48 85 1 0 0 0 0 49 50 1 0 0 0 0 49 86 1 0 0 0 0 49 87 1 0 0 0 0 50 90 1 0 0 0 0 50 91 1 0 0 0 0 50 92 1 0 0 0 0 51 93 1 0 0 0 0 51 94 1 0 0 0 0 51 95 1 0 0 0 0 M END $$$$ DR1876 LCZ-696 -OEChem-05042004282D 255250 0 1 0 0 0 0 0999 V2000 3.0739 20.4900 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 23.8254 0.0000 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 13.4942 11.6118 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 23.8254 14.6200 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 3.0739 11.3331 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 13.4942 20.7688 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 17.7632 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7632 20.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6292 7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6292 21.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 18.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 9.8331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9593 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9593 19.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9399 20.9900 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9399 11.8331 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.8059 19.4900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 10.3331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8254 1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 23.8254 15.6200 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 22.0933 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0933 15.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.4362 14.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3623 14.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6598 29.2400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 15.8700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 13.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2273 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.2273 19.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 20.4900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 11.3331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5431 21.0778 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 12.5431 11.9208 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 10.9251 21.0778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9251 11.9208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2341 22.0288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2341 12.8719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2341 22.0288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2341 12.8719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.2273 5.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.2273 20.1200 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.3613 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3613 20.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4952 5.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.4952 20.1200 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.0933 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0933 20.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 20.9900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6720 11.8331 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6720 21.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 12.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0933 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0933 21.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4952 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4952 19.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 20.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 11.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6292 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6292 20.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 22.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 22.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 13.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 13.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 19.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 10.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0933 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0933 18.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 18.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 9.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9593 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9593 22.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2273 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2273 22.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 20.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 11.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 20.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 11.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 17.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 8.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0933 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0933 17.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9593 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9593 23.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2273 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2273 23.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0933 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0933 23.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 17.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 8.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 20.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 11.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 19.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 10.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9593 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9593 17.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0933 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0933 24.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8972 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8972 20.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 19.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 10.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 20.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 11.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 18.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 9.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 16.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 7.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 18.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 9.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0311 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0311 20.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9593 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9593 16.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2273 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2273 25.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9593 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9593 25.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 19.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 10.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 17.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 8.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2273 11.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2273 26.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9593 11.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9593 26.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0933 12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0933 26.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6002 18.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6002 9.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 17.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 8.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 20.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 11.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6002 17.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6002 8.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7642 5.1900 0.0000 H 0 0 0 0 0 0 0 0 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0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -2.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8554 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7349 -1.4177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3364 -0.7274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -3.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -3.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -0.3351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -0.3351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7817 -2.2023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 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0999 V2000 2.0000 -3.3100 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.1900 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.3100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.3100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 1.0560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 -0.6760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.1900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7942 3.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9533 -0.5746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9032 -0.5746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5108 0.4779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0359 1.3006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 2.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 1.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.5700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 3.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 3.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 -2.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -1.2731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 3 22 1 0 0 0 0 4 24 1 0 0 0 0 5 27 1 0 0 0 0 17 8 1 1 0 0 0 8 42 1 0 0 0 0 9 18 1 0 0 0 0 9 43 1 0 0 0 0 10 21 1 0 0 0 0 10 26 1 0 0 0 0 11 19 1 0 0 0 0 11 39 1 0 0 0 0 12 20 1 0 0 0 0 12 25 1 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 28 49 1 0 0 0 0 29 31 2 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 M END $$$$ DR1880 CYT-387 -OEChem-05042004022D 53 56 0 0 0 0 0 0 0999 V2000 16.7224 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7783 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3798 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 3.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 3.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9345 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3330 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8554 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 29 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 16 1 0 0 0 0 4 19 1 0 0 0 0 4 44 1 0 0 0 0 5 19 1 0 0 0 0 5 21 2 0 0 0 0 6 19 2 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 51 1 0 0 0 0 8 31 3 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 15 18 2 0 0 0 0 15 41 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 45 1 0 0 0 0 23 27 2 0 0 0 0 23 46 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 24 29 1 0 0 0 0 25 28 2 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 M END $$$$ DR1881 Al3-818 -OEChem-05042004022D 52 56 0 0 0 0 0 0 0999 V2000 7.3234 2.9320 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.1024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.1024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3465 0.9322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.6024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3580 -2.1371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6563 3.1376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -1.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -0.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -1.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3580 -0.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0553 2.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9270 2.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2641 -0.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2067 1.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1951 2.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2407 4.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2641 -1.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2532 3.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9386 1.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0784 0.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.8976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7307 4.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9750 -2.3379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 -2.3379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 -3.3904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8923 -4.2130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -3.6850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -2.9948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -4.9124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 -4.9124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.7224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.5176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7998 -0.2696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8339 4.3829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2644 3.0168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7998 -1.9353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4791 1.1584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0856 0.3322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4860 0.8976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.5176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2460 0.8976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2711 4.6087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0344 5.4529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1902 5.2162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 29 1 0 0 0 0 4 18 1 0 0 0 0 4 22 1 0 0 0 0 5 8 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 15 2 0 0 0 0 6 25 1 0 0 0 0 7 20 1 0 0 0 0 7 24 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 21 25 2 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 28 1 0 0 0 0 24 26 2 0 0 0 0 24 30 1 0 0 0 0 25 44 1 0 0 0 0 26 42 1 0 0 0 0 27 28 2 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END $$$$ DR1882 TAK-875 -OEChem-05042004022D 69 72 0 1 0 0 0 0 0999 V2000 3.0000 -5.7699 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.8744 2.9253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.7301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -2.7699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4743 6.6421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8314 4.9473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.7699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -5.7699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8744 4.5348 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9282 4.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4580 3.7301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1851 5.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 3.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 4.7301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 2.7301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 3.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 4.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1636 5.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 0.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 1.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.7301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.7301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -1.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.7301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 3.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.7301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4869 4.6310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9189 3.3154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9189 4.1448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1645 6.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5713 5.5727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 5.3501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 2.1101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6592 4.5401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8626 3.7050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0656 3.7050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -4.8525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -4.1623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 -4.1873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 -4.8776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 1.4201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 -2.6873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 -3.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -1.5799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -1.5799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 1.4201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 3.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7741 -0.3069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 0.5401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1541 0.7670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 0.7670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 0.5401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 -0.3069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 3.0401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0809 6.7699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -6.7699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -7.3899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -6.7699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 1 26 1 0 0 0 0 1 37 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 3 16 1 0 0 0 0 3 21 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 18 1 0 0 0 0 5 66 1 0 0 0 0 6 18 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 6 0 0 0 9 38 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 18 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 15 1 0 0 0 0 14 17 2 0 0 0 0 14 43 1 0 0 0 0 15 16 2 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 17 45 1 0 0 0 0 19 20 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 27 1 0 0 0 0 20 32 2 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 27 2 0 0 0 0 22 33 1 0 0 0 0 23 30 1 0 0 0 0 23 34 1 0 0 0 0 24 31 2 0 0 0 0 24 35 1 0 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 32 36 1 0 0 0 0 32 57 1 0 0 0 0 33 36 2 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 M END $$$$ DR1883 LU-AE58054 -OEChem-05042004002D 47 49 0 0 0 0 0 0 0999 V2000 2.0000 -5.2517 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7954 4.6188 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3068 3.2831 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6939 5.6458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4047 4.4890 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4083 2.2561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 -1.3397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -5.0564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 -2.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -3.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 -2.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -4.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1226 -1.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4333 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7654 0.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4118 0.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0761 1.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7225 0.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0546 1.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7189 3.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0511 3.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3832 4.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8344 -1.8768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2411 -2.4091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8540 -2.9099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4473 -2.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -4.2517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7301 -0.8783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1432 -1.7532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7364 -1.2209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 -5.6458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.8717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.4417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1588 0.4335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8259 -0.4382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3291 1.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2472 2.3074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2658 2.9146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1015 3.6946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9899 4.8231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 5 28 1 0 0 0 0 6 23 1 0 0 0 0 6 26 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 34 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 18 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 19 2 0 0 0 0 16 38 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 24 2 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 28 47 1 0 0 0 0 M END $$$$ DR1884 MK-0859 -OEChem-05042003532D 69 72 0 1 0 0 0 0 0999 V2000 6.1959 -5.1295 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8299 -4.7635 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1959 -3.3974 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.0260 -4.7635 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.6600 -5.1295 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.6600 -3.3974 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 2.3888 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.1372 3.2251 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.0382 4.1151 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.2472 2.1260 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2370 -0.6757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5158 1.0844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3457 0.9799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9280 0.2754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6190 -0.6757 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4280 -1.2635 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3402 1.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4280 -2.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6679 -0.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9280 0.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7469 1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1591 2.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2940 -2.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5619 -2.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7414 2.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2940 -3.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5619 -3.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5659 3.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1482 3.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4280 -4.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 3.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5604 3.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 3.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 4.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 1.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6959 -4.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1600 -4.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 2.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1427 3.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 1.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 5.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9389 0.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1806 -0.2373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8756 -1.5449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8262 1.4311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9095 0.6384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4763 -0.3950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0782 -1.1763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8595 -1.5744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8309 -2.4535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0250 -2.4535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1059 1.6009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2014 4.2221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4280 -4.8835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8290 4.0778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8126 4.3914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6111 4.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5112 1.1180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9677 4.8773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 5.6959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8349 5.3817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9352 4.7280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 4.0466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0648 3.4948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3725 0.3185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6868 -0.5001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5053 -0.1859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 37 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 5 38 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 9 40 1 0 0 0 0 10 40 1 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 12 20 2 0 0 0 0 13 36 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 6 0 0 0 15 45 1 0 0 0 0 16 18 1 6 0 0 0 16 46 1 0 0 0 0 17 21 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 28 1 0 0 0 0 22 29 1 0 0 0 0 23 26 1 0 0 0 0 23 52 1 0 0 0 0 24 27 2 0 0 0 0 24 53 1 0 0 0 0 25 30 2 0 0 0 0 25 54 1 0 0 0 0 26 31 2 0 0 0 0 26 38 1 0 0 0 0 27 31 1 0 0 0 0 27 37 1 0 0 0 0 28 32 2 0 0 0 0 28 36 1 0 0 0 0 29 33 2 0 0 0 0 29 55 1 0 0 0 0 30 33 1 0 0 0 0 30 40 1 0 0 0 0 31 56 1 0 0 0 0 32 34 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 39 2 0 0 0 0 35 42 1 0 0 0 0 35 43 1 0 0 0 0 35 59 1 0 0 0 0 36 41 2 0 0 0 0 39 41 1 0 0 0 0 41 60 1 0 0 0 0 42 61 1 0 0 0 0 42 62 1 0 0 0 0 42 63 1 0 0 0 0 43 64 1 0 0 0 0 43 65 1 0 0 0 0 43 66 1 0 0 0 0 44 67 1 0 0 0 0 44 68 1 0 0 0 0 44 69 1 0 0 0 0 M END $$$$ DR1885 DEB-025 -OEChem-05042003532D 199199 0 1 0 0 0 0 0999 V2000 8.3855 -5.6277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9992 -4.9728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1344 -3.3565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8981 -0.3017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4879 -4.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3931 4.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7152 -2.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5615 0.8763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7303 3.2216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9460 6.7383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4096 7.4058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6842 6.0949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6583 -3.2509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8145 -4.0859 0.0000 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33 60 1 0 0 0 0 M END $$$$ DR1887 Neratinib -OEChem-05042004322D 69 72 0 0 0 0 0 0 0999 V2000 14.1405 -0.2225 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1174 1.7773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6766 -0.2626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 -3.3318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3224 -0.7697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8377 2.7973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 -1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 -1.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5368 0.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 -2.8180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4085 -0.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5252 1.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2572 1.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2687 0.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3854 1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4583 -1.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1058 2.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9660 3.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9544 4.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8146 4.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6979 3.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6863 4.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.6772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.9172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1361 0.0412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 -3.1301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.6772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4157 -0.8625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9847 1.5511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -4.8798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -4.1895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3782 2.3773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.8222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.8222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -4.2602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -5.1072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -5.3341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8870 3.3574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4965 2.6626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.8341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.7972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.7972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4139 4.5910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8074 5.4171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2384 3.0035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2197 4.6234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 16 1 0 0 0 0 2 23 1 0 0 0 0 3 25 1 0 0 0 0 3 33 1 0 0 0 0 4 24 2 0 0 0 0 5 12 1 0 0 0 0 5 19 1 0 0 0 0 5 43 1 0 0 0 0 6 13 1 0 0 0 0 6 20 2 0 0 0 0 7 15 1 0 0 0 0 7 24 1 0 0 0 0 7 45 1 0 0 0 0 8 29 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 28 3 0 0 0 0 10 36 1 0 0 0 0 10 39 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 18 2 0 0 0 0 13 17 2 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 28 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 44 1 0 0 0 0 21 26 1 0 0 0 0 21 46 1 0 0 0 0 22 27 2 0 0 0 0 22 47 1 0 0 0 0 23 32 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 30 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 50 1 0 0 0 0 29 31 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 36 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 38 40 2 0 0 0 0 38 67 1 0 0 0 0 39 40 1 0 0 0 0 39 68 1 0 0 0 0 40 69 1 0 0 0 0 M END $$$$ DR1888 LY-450139 -OEChem-05042004312D 53 54 0 1 0 0 0 0 0999 V2000 3.3432 -1.6274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 2.4838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4756 -0.8264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0987 2.3932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5328 -3.3102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1642 -1.2118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9206 1.1235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9417 -2.1867 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7235 -2.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9417 -4.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7235 -3.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 -4.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 -2.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6536 0.4433 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6174 -2.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6174 -4.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4311 -0.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6326 3.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4101 2.7786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5328 -3.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5235 -2.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5235 -3.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1431 2.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6092 0.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8995 4.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5882 4.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5033 -1.7483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6726 -4.9923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4264 -4.8202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3623 -4.3491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 -4.8312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7566 -1.0290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0612 0.2606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6103 -1.6556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6103 -4.9648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0871 3.3318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9556 3.2003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5328 -2.6902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9128 -3.3102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5328 -3.9302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3281 0.9407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0592 -2.4773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0592 -4.1431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7920 0.1456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2017 0.9208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4265 1.3305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3212 4.8882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4450 4.8554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4778 3.9792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7709 3.4558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1806 4.2310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4054 4.6407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.9055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 19 2 1 1 0 0 0 2 53 1 0 0 0 0 3 17 2 0 0 0 0 4 23 2 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 20 1 0 0 0 0 8 6 1 1 0 0 0 6 17 1 0 0 0 0 6 32 1 0 0 0 0 14 7 1 1 0 0 0 7 23 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 16 2 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 14 17 1 0 0 0 0 14 24 1 0 0 0 0 14 33 1 0 0 0 0 15 21 1 0 0 0 0 15 34 1 0 0 0 0 16 22 1 0 0 0 0 16 35 1 0 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 18 36 1 0 0 0 0 19 23 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M END $$$$ DR1889 PNU-95666 -OEChem-05042004312D 28 30 0 1 0 0 0 0 0999 V2000 4.8714 2.3728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.6272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.3728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3073 1.5711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.8728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5321 0.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3009 1.5515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -2.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.4928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1426 0.0195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7441 0.7098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2675 -1.8478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0646 -1.8478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 -1.0628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9739 2.0938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -2.0274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.4601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.2057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7781 -2.3728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -2.9928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0181 -2.3728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 5 3 1 6 0 0 0 3 15 1 0 0 0 0 3 21 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 12 14 2 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 M END $$$$ DR1890 JTT-705 -OEChem-05042004272D 62 63 0 0 0 0 0 0 0999 V2000 8.5000 0.1340 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 0.1340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -2.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -2.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 2.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 2.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 -0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0000 -0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 -1.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9219 -0.6494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 -1.3397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4766 -1.3397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0781 -0.6494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 0.3460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 0.7446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 -2.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9219 -2.8147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0781 -2.8147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4766 -2.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 0.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6015 -3.2070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3985 -3.2070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 1.2120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 1.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 -1.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 -0.9441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 -0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8800 1.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1200 1.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6900 3.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3100 3.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3800 -0.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0000 -1.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6200 -0.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0000 -0.1121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9631 -1.2881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1900 -2.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0369 -1.9081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 24 1 0 0 0 0 2 13 2 0 0 0 0 3 24 2 0 0 0 0 4 13 1 0 0 0 0 4 18 1 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 10 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 11 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 52 1 0 0 0 0 21 23 1 0 0 0 0 21 53 1 0 0 0 0 22 23 2 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 M END $$$$ DR1891 YKP-509 -OEChem-05042004272D 24 24 0 1 0 0 0 0 0999 V2000 2.0000 -1.1550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 6 2 1 6 0 0 0 2 22 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 4 14 2 0 0 0 0 5 14 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 M END $$$$ DR1892 DB-289 -OEChem-05042004192D 47 49 0 0 0 0 0 0 0999 V2000 4.2120 0.4928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8364 5.3844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8474 5.5934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2486 4.5754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4908 2.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5939 0.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0840 3.1664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 2.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6663 3.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6718 3.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0730 2.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2541 4.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -6.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8309 5.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0043 0.3012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5385 1.9454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -1.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4674 3.2312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7374 1.5819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4196 4.5418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6897 2.8925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -5.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2118 6.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2308 5.6582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 -6.6320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -6.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4450 -5.5581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7661 4.6632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4475 5.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8957 5.8964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 6 1 0 0 0 0 2 26 1 0 0 0 0 3 7 1 0 0 0 0 3 27 1 0 0 0 0 4 24 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 5 25 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 6 24 2 0 0 0 0 7 25 2 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 20 1 0 0 0 0 14 30 1 0 0 0 0 15 21 1 0 0 0 0 15 31 1 0 0 0 0 16 22 2 0 0 0 0 16 32 1 0 0 0 0 17 23 2 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 18 24 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 19 25 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 M END $$$$ DR1893 LAU-7b -OEChem-05042004172D 62 63 0 0 0 0 0 0 0999 V2000 6.4641 2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 6.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 2.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -6.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -6.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -5.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -4.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -4.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 4.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 4.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 5.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 5.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 5.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 -6.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 -6.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -7.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -7.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 -6.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 -6.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -5.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 -4.2290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -4.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -4.8490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -3.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 -5.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -4.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -4.3681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 -1.3681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -1.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5560 -2.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 -0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 -0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 1.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 0.5581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7932 3.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5991 3.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7932 5.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5991 5.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 6.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 29 1 0 0 0 0 2 62 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 3 57 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 8 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 13 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 14 2 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 58 1 0 0 0 0 26 28 2 0 0 0 0 26 59 1 0 0 0 0 27 29 2 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 M END $$$$ DR1894 ABT-761 -OEChem-05042004052D 37 38 0 1 0 0 0 0 0999 V2000 4.6456 0.7198 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3735 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4793 2.8719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2873 0.9403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8861 1.9584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4684 2.6628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 2.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2983 1.1493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 -0.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 2.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7050 0.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3038 1.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3092 1.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8806 1.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.2091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.5188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3758 2.5359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0461 1.7157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0669 2.8953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1386 -0.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9572 -0.3306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2714 0.4880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8438 3.3735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0850 2.5980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2162 3.2292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 19 1 0 0 0 0 3 5 1 0 0 0 0 3 35 1 0 0 0 0 4 22 2 0 0 0 0 11 5 1 6 0 0 0 5 22 1 0 0 0 0 6 22 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 10 15 1 0 0 0 0 10 25 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 11 26 1 0 0 0 0 12 16 1 0 0 0 0 12 27 1 0 0 0 0 13 17 2 0 0 0 0 13 28 1 0 0 0 0 14 15 2 0 0 0 0 14 21 1 0 0 0 0 15 29 1 0 0 0 0 16 19 2 0 0 0 0 16 30 1 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 20 21 3 0 0 0 0 M END $$$$ DR1895 Delafloxacin -OEChem-05042004142D 42 45 0 0 0 0 0 0 0999 V2000 6.4060 -0.5346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6242 2.5242 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.8864 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1544 -3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.7393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1544 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7524 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8864 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6242 0.4758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1544 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2883 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4223 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -0.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6573 0.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3691 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4883 0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3944 0.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2883 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4883 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2883 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3944 2.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1544 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0204 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0204 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1544 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0204 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8864 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0204 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2883 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1544 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9089 0.1396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8155 1.3304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0578 0.8891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2110 -1.0905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9686 -0.6492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4016 3.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5573 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5573 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2894 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8854 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4223 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 19 1 0 0 0 0 3 26 1 0 0 0 0 4 30 1 0 0 0 0 5 13 1 0 0 0 0 5 36 1 0 0 0 0 6 22 2 0 0 0 0 7 27 1 0 0 0 0 7 40 1 0 0 0 0 8 27 2 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 18 1 0 0 0 0 10 23 1 0 0 0 0 10 25 1 0 0 0 0 11 25 1 0 0 0 0 11 29 2 0 0 0 0 12 29 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 18 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 37 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 23 38 1 0 0 0 0 24 27 1 0 0 0 0 25 26 2 0 0 0 0 26 28 1 0 0 0 0 28 30 2 0 0 0 0 28 39 1 0 0 0 0 29 30 1 0 0 0 0 M END $$$$ DR1896 SHP-620 -OEChem-05042004132D 43 45 0 1 0 0 0 0 0999 V2000 2.0000 -0.6962 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6962 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2686 0.8691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6146 -0.2228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6183 1.9528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5726 2.8383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.8915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -1.6962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -2.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 0.0590 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8066 0.3664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8083 1.3664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8578 1.6771 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5504 2.6287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -1.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -2.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -2.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -3.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2926 -0.3801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3595 0.6469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3602 1.0840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 1.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1645 2.7139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5731 3.2482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1814 0.0284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5546 2.5695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4379 -1.1593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.0762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0079 -2.5622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.3162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3820 3.4283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -3.1822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2479 -2.5622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -1.9422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5910 -3.1183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8179 -3.9652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6648 -3.7383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 11 4 1 6 0 0 0 4 31 1 0 0 0 0 12 5 1 6 0 0 0 5 32 1 0 0 0 0 6 14 1 0 0 0 0 6 37 1 0 0 0 0 10 7 1 1 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 16 1 0 0 0 0 8 19 1 0 0 0 0 8 33 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 13 14 1 1 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 34 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 19 35 1 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 M END $$$$ DR1897 Iclaprim -OEChem-05042004002D 48 51 0 1 0 0 0 0 0999 V2000 7.7610 -2.0947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5312 -2.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0278 -2.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5312 -2.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 -1.5808 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.6671 -0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7610 -0.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0911 -2.5209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5513 -3.3488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5012 -3.3524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1129 -2.3023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6412 -1.4778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6635 -2.2008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2028 -0.2271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7538 0.5946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 0.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 1.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 -3.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4450 -4.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 -1.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 -2.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 17 1 0 0 0 0 2 23 1 0 0 0 0 3 20 1 0 0 0 0 3 25 1 0 0 0 0 4 22 2 0 0 0 0 4 26 1 0 0 0 0 5 24 1 0 0 0 0 5 26 2 0 0 0 0 6 22 1 0 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 7 26 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 14 2 0 0 0 0 12 33 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 38 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 M END $$$$ DR1898 LY-317615 -OEChem-05042003592D 68 74 0 0 0 0 0 0 0999 V2000 3.4026 4.1084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7523 5.1903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 -2.1150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 4.9146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6900 1.7094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5637 -4.7603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -0.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 -0.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -0.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 -1.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 -1.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 1.5413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 -3.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 2.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 3.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2531 -3.8098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9405 3.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4026 4.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7485 3.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9422 4.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6942 3.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2746 -3.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7459 2.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2792 2.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1041 4.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6067 -4.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2741 2.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8959 -5.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9941 0.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9174 -5.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0990 4.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6840 3.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 0.2475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9385 -0.4703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7742 -1.2502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5812 -0.3328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 0.1995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0179 -1.9961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6112 -2.5284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6607 -1.8586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8250 -1.0786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 1.5413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3035 -3.5534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4678 -2.7735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.7313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.3513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8012 5.5046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0820 -3.0142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2431 1.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7414 4.7361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6368 2.1083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0885 -6.0939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4035 0.5682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1826 0.1661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5848 0.9453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5033 -5.7598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3531 4.8999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3008 3.5860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 2 0 0 0 0 2 27 2 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 5 24 1 0 0 0 0 5 27 1 0 0 0 0 5 56 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 6 36 1 0 0 0 0 7 21 1 0 0 0 0 7 35 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 40 1 0 0 0 0 9 11 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 12 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 17 1 0 0 0 0 13 19 2 0 0 0 0 14 16 2 0 0 0 0 14 49 1 0 0 0 0 15 21 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 20 2 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 19 23 1 0 0 0 0 19 52 1 0 0 0 0 20 25 1 0 0 0 0 20 53 1 0 0 0 0 21 29 2 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 23 25 2 0 0 0 0 23 54 1 0 0 0 0 25 55 1 0 0 0 0 26 28 1 0 0 0 0 26 30 2 0 0 0 0 28 31 1 0 0 0 0 28 32 2 0 0 0 0 29 33 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 31 34 2 0 0 0 0 32 38 1 0 0 0 0 32 59 1 0 0 0 0 33 37 2 0 0 0 0 33 60 1 0 0 0 0 34 39 1 0 0 0 0 34 61 1 0 0 0 0 35 37 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 38 39 2 0 0 0 0 38 67 1 0 0 0 0 39 68 1 0 0 0 0 M END $$$$ DR1899 ABT-627 -OEChem-05042003572D 75 78 0 1 0 0 0 0 0999 V2000 7.7702 -4.3656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0760 -4.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6928 -2.5069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2414 0.5089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6928 -4.1163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -2.3933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0659 -1.1092 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.8402 1.5269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2350 -2.7183 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1486 -2.3116 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5659 -1.9752 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0440 -1.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0146 -2.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5714 -2.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6591 -0.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0271 -3.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8806 -2.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2469 0.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0146 -3.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 -2.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9836 -1.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7466 -2.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8806 -4.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7466 -3.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 -3.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 -1.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4280 2.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8457 1.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -2.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0212 3.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4389 2.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2765 -3.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6090 4.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4444 2.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2023 4.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0377 3.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6361 -2.8788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6685 -1.9739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3437 -2.5540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6640 -1.3171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1088 -0.7005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2284 0.2504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1451 -0.5423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8806 -1.6916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4776 -4.1216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5290 -3.4949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2357 -0.7043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8806 -4.9316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6413 -4.9721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9179 -3.6642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6246 -0.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8587 1.8900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9420 2.6827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2441 1.4815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8889 1.0130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5906 3.6955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5072 2.9028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0405 2.6950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3957 3.1635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7373 -3.7263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7373 -2.8969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0397 3.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1230 4.4052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8428 2.4996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4876 2.0310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7687 5.2242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 5.5385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6359 4.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6041 3.8153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7855 4.1295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4713 3.3109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 -1.0827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -1.9487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 50 1 0 0 0 0 2 16 2 0 0 0 0 3 22 1 0 0 0 0 3 32 1 0 0 0 0 4 18 2 0 0 0 0 5 24 1 0 0 0 0 5 32 1 0 0 0 0 6 29 1 0 0 0 0 6 37 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 18 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 1 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 6 0 0 0 10 39 1 0 0 0 0 11 14 1 6 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 17 22 1 0 0 0 0 17 45 1 0 0 0 0 19 23 2 0 0 0 0 19 46 1 0 0 0 0 20 25 1 0 0 0 0 20 47 1 0 0 0 0 21 26 2 0 0 0 0 21 48 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 25 29 2 0 0 0 0 25 51 1 0 0 0 0 26 29 1 0 0 0 0 26 52 1 0 0 0 0 27 30 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 31 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 30 33 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 34 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 35 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 34 36 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 M END $$$$ DR1900 DX-8951 -OEChem-05042003572D 54 59 0 1 0 0 0 0 0999 V2000 8.7817 3.6649 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4338 -3.4363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8314 -0.9867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5758 -3.6649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7526 -1.9090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0845 0.6659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6989 -1.8687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8166 -0.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9505 -0.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7105 -0.8687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8166 0.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7413 -1.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0845 -0.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6166 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3475 -1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7105 1.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6166 0.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7050 -1.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9505 1.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6341 -1.5831 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1270 -2.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3194 -0.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1577 -2.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6727 2.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5073 -3.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7493 -0.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9493 2.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8013 2.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9942 -2.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5223 2.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6671 -0.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2444 -1.1839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7404 -2.4259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3578 -1.8720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8256 -0.9386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2274 -0.2488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2274 0.5806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8256 1.2704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0733 -0.3089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3431 -4.1377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0683 -3.8040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2323 -2.1849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1584 -2.1724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6057 0.0134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1304 -0.6264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4101 2.4636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8493 2.1923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0490 3.0460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1953 3.2458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9028 -0.3709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9132 -0.7619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2362 0.0533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4210 0.3762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 26 1 0 0 0 0 2 30 1 0 0 0 0 21 3 1 1 0 0 0 3 51 1 0 0 0 0 4 24 2 0 0 0 0 5 30 2 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 6 24 1 0 0 0 0 7 14 2 0 0 0 0 7 20 1 0 0 0 0 11 8 1 6 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 17 2 0 0 0 0 12 20 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 23 2 0 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 28 2 0 0 0 0 21 27 1 0 0 0 0 21 30 1 0 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 23 40 1 0 0 0 0 25 29 2 0 0 0 0 25 31 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 32 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 M END $$$$ DR1901 BNP-1350 -OEChem-05042003562D 60 64 0 1 0 0 0 0 0999 V2000 2.9957 -2.5348 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 7.9217 4.1410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8157 2.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3077 2.5718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6917 4.1168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1737 1.0718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4513 -1.2288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8418 -0.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4367 0.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4053 -1.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0397 0.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9915 -2.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4096 -1.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8305 -0.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9058 2.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8158 2.5786 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0397 2.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9058 1.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1737 2.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0067 -2.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3057 1.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0237 3.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0879 -3.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9036 -1.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0366 -2.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8238 3.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5520 -3.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7957 0.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6832 -3.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1785 -4.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2513 -4.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0712 0.9055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9002 0.0939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9406 -3.0606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5912 -2.6001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4605 -0.9163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8099 -1.3768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4427 0.7618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7760 1.3028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7852 2.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8056 4.1937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4145 3.4978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9429 -2.0096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3826 -2.6841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0571 -3.2443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4705 -3.5877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1450 -4.1479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7053 -3.4734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5210 -1.4819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8464 -0.9217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2862 -1.5962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9347 -3.3202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2624 1.1628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4795 0.3133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3290 0.5305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1195 2.0266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2991 -2.9695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9236 -4.7062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6172 -4.5297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 22 1 0 0 0 0 2 27 1 0 0 0 0 16 3 1 1 0 0 0 3 57 1 0 0 0 0 4 19 2 0 0 0 0 5 27 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 19 1 0 0 0 0 7 14 2 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 20 1 0 0 0 0 11 14 1 0 0 0 0 11 18 2 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 21 1 0 0 0 0 16 27 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 18 39 1 0 0 0 0 20 26 1 0 0 0 0 20 28 2 0 0 0 0 21 29 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 30 2 0 0 0 0 28 31 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 32 1 0 0 0 0 30 58 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 M END $$$$ DR1902 AD-5423 -OEChem-05042003542D 57 60 0 0 0 0 0 0 0999 V2000 11.6020 -1.9774 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3095 -1.3370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7181 -2.5484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9772 0.3024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4362 -2.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3871 -0.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6405 -2.9347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5914 -1.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7371 0.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6610 0.9237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8132 0.9237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1052 -0.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0437 1.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4306 1.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6610 2.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8132 2.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7371 3.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8890 -0.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9224 -3.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0675 -1.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8172 -0.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6035 -0.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9592 -1.8513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5317 -0.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8874 -2.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6737 -1.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7204 -2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0282 -2.1448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7222 -0.4292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9316 -0.5302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3054 -3.4563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0960 -3.3553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3072 -1.0054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9994 -1.7406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7419 0.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2757 0.8428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5356 1.4701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5356 2.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9387 2.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9387 1.4701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2757 2.8524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7419 3.3861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7323 3.3861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1985 2.8524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1146 3.6460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3597 3.6460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5873 -3.6758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3779 -3.5748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1508 -1.7443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2395 -2.1960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -2.5284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 -3.3398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5155 0.3701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4717 -2.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0192 -0.2325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9755 -2.8370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 19 1 0 0 0 0 4 11 1 0 0 0 0 4 12 2 0 0 0 0 5 7 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 18 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 14 1 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 24 26 2 0 0 0 0 24 55 1 0 0 0 0 25 27 2 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 M END $$$$ DR1903 TXA-127 -OEChem-05042003542D 126128 0 1 0 0 0 0 0999 V2000 4.4487 3.8767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7500 6.5185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5911 5.2313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 0.3767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 -0.6233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6448 -1.1233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2429 -3.6233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8410 -1.1233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -6.6233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3051 -2.1233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4391 -3.6233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 3.8767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 1.8767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -0.6233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 -2.6233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 1.9699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3769 -2.1233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 3.5791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9750 -2.6233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8410 0.8767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7070 -3.6233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7070 2.3767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9750 2.3767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2853 4.8712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2634 5.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7634 4.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0943 3.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 3.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 2.3767 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5421 5.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 0.3767 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4487 1.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 0.8767 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1808 0.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 1.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 2.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 0.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -2.1233 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9128 -1.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5109 -2.6233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7788 2.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5109 -3.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -2.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6448 -2.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4782 3.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1090 -2.1233 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0468 -3.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3769 -4.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6448 -4.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2429 -2.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1090 -1.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9750 -0.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -4.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -4.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9750 0.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8410 -2.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -5.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -5.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7070 -2.6233 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0468 -5.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5731 -2.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4391 -2.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8410 1.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7065 4.6490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8298 5.3313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0718 5.6688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1783 3.7523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2650 4.5775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7843 2.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5959 3.1055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.7567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5098 0.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0502 1.4017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8472 1.4017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 0.2567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7177 2.1867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7008 2.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3022 1.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5098 -0.9333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4688 -0.1603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3158 0.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0888 0.9136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -2.7433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5109 -2.0033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2893 6.9333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0888 1.8397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3158 2.6867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4688 2.9136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0478 -3.3133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8347 -2.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4362 -2.7310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 -3.2433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5402 1.3635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9389 3.7860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3769 -1.5033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1090 -2.7433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0669 -4.6603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9138 -4.4333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6869 -3.5864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3348 -3.5864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1079 -4.4333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9548 -4.6603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8969 -0.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4984 -1.2310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 2.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1870 -1.2059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5856 -0.5157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9750 -3.2433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4497 -3.8133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6438 -3.8133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7629 0.9593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3644 0.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1701 -2.9333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4497 -5.4333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6438 -5.4333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9716 -1.6484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1745 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0 0 0 0 20 56 1 0 0 0 0 20 64 2 0 0 0 0 60 21 1 6 0 0 0 21119 1 0 0 0 0 21120 1 0 0 0 0 22 64 1 0 0 0 0 22122 1 0 0 0 0 22123 1 0 0 0 0 23 64 1 0 0 0 0 23124 1 0 0 0 0 23125 1 0 0 0 0 24 25 1 0 0 0 0 24 30 1 6 0 0 0 24 65 1 0 0 0 0 25 26 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 27 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 29 1 0 0 0 0 29 32 1 0 0 0 0 29 72 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 73 1 0 0 0 0 32 36 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 33 35 1 0 0 0 0 33 37 1 6 0 0 0 33 76 1 0 0 0 0 35 41 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 36 45 2 0 0 0 0 37 81 1 0 0 0 0 37 82 1 0 0 0 0 37 83 1 0 0 0 0 38 39 1 0 0 0 0 38 43 1 0 0 0 0 38 84 1 0 0 0 0 40 42 1 0 0 0 0 40 44 1 0 0 0 0 40 85 1 0 0 0 0 41 87 1 0 0 0 0 41 88 1 0 0 0 0 41 89 1 0 0 0 0 42 48 1 0 0 0 0 42 49 1 0 0 0 0 42 90 1 0 0 0 0 43 47 1 0 0 0 0 43 91 1 0 0 0 0 43 92 1 0 0 0 0 45 95 1 0 0 0 0 46 50 1 0 0 0 0 46 52 1 0 0 0 0 46 97 1 0 0 0 0 47 54 2 0 0 0 0 47 55 1 0 0 0 0 48 98 1 0 0 0 0 48 99 1 0 0 0 0 48100 1 0 0 0 0 49101 1 0 0 0 0 49102 1 0 0 0 0 49103 1 0 0 0 0 51106 1 0 0 0 0 52 53 1 0 0 0 0 52104 1 0 0 0 0 52105 1 0 0 0 0 53 56 1 0 0 0 0 53107 1 0 0 0 0 53108 1 0 0 0 0 54 58 1 0 0 0 0 54110 1 0 0 0 0 55 59 2 0 0 0 0 55111 1 0 0 0 0 56112 1 0 0 0 0 56113 1 0 0 0 0 57 60 1 0 0 0 0 58 61 2 0 0 0 0 58115 1 0 0 0 0 59 61 1 0 0 0 0 59116 1 0 0 0 0 60 62 1 0 0 0 0 60114 1 0 0 0 0 62 63 1 0 0 0 0 62117 1 0 0 0 0 62118 1 0 0 0 0 M END $$$$ DR1904 PG-490 -OEChem-05042003522D 50 56 0 1 0 0 0 0 0999 V2000 5.1353 0.2473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5088 1.7828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1353 3.2481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.7477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0185 -3.6153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7591 -4.2477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.7477 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 1.2477 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 1.2477 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2850 -0.2938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 2.7477 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 2.2477 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4930 0.7408 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 2.2477 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3870 -0.8216 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4849 -0.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2370 -0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2850 -0.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3786 -1.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2537 -1.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3183 -2.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 4.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5790 -2.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0913 -3.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9850 1.2478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9850 2.2476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6430 0.7506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.8677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6492 -1.2437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8749 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2714 -0.8828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8494 -0.9111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4370 -0.2276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.4377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2898 -0.9061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9050 -0.2813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2802 0.3339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4717 -2.4797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8628 -1.7838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4450 3.7108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 4.5577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 4.7846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7131 4.7846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8661 4.5578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 3.7108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2136 -2.1295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0425 -2.9411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 6 0 0 0 1 9 1 0 0 0 0 8 2 1 6 0 0 0 2 13 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 14 4 1 6 0 0 0 4 40 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 26 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 27 1 1 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 6 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 18 1 6 0 0 0 12 28 1 6 0 0 0 13 16 1 0 0 0 0 13 29 1 1 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 15 31 1 1 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 21 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 26 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 M END $$$$ DR1905 LAS-17177 -OEChem-05042004262D 59 61 0 1 0 0 0 0 0999 V2000 4.5981 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5950 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1962 -5.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.0950 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -5.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.9050 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3301 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 3.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 2.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 2.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 5.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 4.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 3.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 4.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 5.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -3.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -3.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -5.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 23 1 0 0 0 0 2 28 1 0 0 0 0 3 7 1 0 0 0 0 4 7 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 21 1 0 0 0 0 6 48 1 0 0 0 0 7 25 1 0 0 0 0 8 27 1 0 0 0 0 8 55 1 0 0 0 0 8 56 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 2 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 26 2 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 M CHG 2 3 -1 7 1 M END $$$$ DR1906 LAS-X-113 -OEChem-05042004252D 74 77 0 0 0 0 0 0 0999 V2000 5.4641 -4.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 7.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 7.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -6.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -7.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -7.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 5.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 5.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -7.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.7023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -3.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -3.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -2.7023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.4177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.2977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 1.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -7.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -7.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 5.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8162 5.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5762 5.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 5.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -8.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 7.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 17 2 0 0 0 0 3 37 1 0 0 0 0 3 74 1 0 0 0 0 4 37 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 38 1 0 0 0 0 7 9 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 10 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 14 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 51 1 0 0 0 0 14 17 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 19 2 0 0 0 0 15 21 1 0 0 0 0 16 20 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 18 25 2 0 0 0 0 18 26 1 0 0 0 0 19 29 1 0 0 0 0 19 54 1 0 0 0 0 20 30 1 0 0 0 0 20 55 1 0 0 0 0 21 31 2 0 0 0 0 21 56 1 0 0 0 0 22 32 2 0 0 0 0 22 57 1 0 0 0 0 23 24 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 23 37 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 27 1 0 0 0 0 25 58 1 0 0 0 0 26 28 2 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 29 35 2 0 0 0 0 29 62 1 0 0 0 0 30 36 2 0 0 0 0 30 63 1 0 0 0 0 31 35 1 0 0 0 0 31 64 1 0 0 0 0 32 36 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 35 72 1 0 0 0 0 36 73 1 0 0 0 0 M END $$$$ DR1907 KW-3902 -OEChem-05042004242D 54 58 0 1 0 0 0 0 0999 V2000 7.5346 1.5209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1725 -1.9242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3659 1.6191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4199 0.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7712 -0.9062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3536 -0.2017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6117 1.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8027 2.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1117 3.4377 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3080 0.9551 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4207 2.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3021 0.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1117 3.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9265 1.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4207 1.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9523 0.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3645 0.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9468 0.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7658 -1.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1835 -1.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3481 -0.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5902 -2.6287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7548 -1.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0024 -3.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7493 -1.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3006 2.8504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4761 3.9393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9436 0.4535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7307 1.9497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9871 2.7389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2364 0.3378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9083 0.8241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1765 4.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5053 3.5666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6889 2.4366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4340 1.6473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0765 1.0742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5450 1.7190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5565 2.2091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7528 -1.2692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6694 -2.0619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9497 -0.1562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3048 0.3123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0209 -3.0747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1042 -2.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1532 -1.3697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7981 -1.8382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5008 -3.0733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6380 -3.9393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5040 -3.8022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6845 -1.9409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3659 -1.3891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8141 -0.7077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 20 2 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 3 40 1 0 0 0 0 4 16 2 0 0 0 0 4 18 1 0 0 0 0 5 18 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 M END $$$$ DR1908 PR-934423 -OEChem-05042004222D 40 41 0 1 0 0 0 0 0999 V2000 2.5369 0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3100 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2690 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7690 0.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7690 0.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 1.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2690 1.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7690 2.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7690 2.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1613 -0.9206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8516 -0.5221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6490 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 -0.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0790 0.0191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6490 1.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 2.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 2.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8890 1.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4590 2.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0790 2.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 2 26 1 0 0 0 0 3 16 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 27 1 0 0 0 0 10 15 2 0 0 0 0 10 28 1 0 0 0 0 11 16 1 0 0 0 0 12 18 1 0 0 0 0 12 29 1 0 0 0 0 13 19 2 0 0 0 0 13 30 1 0 0 0 0 14 17 2 0 0 0 0 14 31 1 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 20 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 M END $$$$ DR1909 HSDB-223 -OEChem-05042004182D 19 19 0 0 0 0 0 0 0999 V2000 3.0000 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 9 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 M END $$$$ DR1910 HSDB-3466 -OEChem-05042004012D 24 26 0 0 0 0 0 0 0999 V2000 7.3424 -1.5374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -1.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3424 0.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9260 -0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -2.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5350 0.6614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5460 -0.7327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7062 1.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 2.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0862 2.3043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 9 1 0 0 0 0 2 15 1 0 0 0 0 3 7 1 0 0 0 0 3 16 1 0 0 0 0 4 15 2 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 10 17 1 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 14 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 M END $$$$ DR1911 BST-4001 -OEChem-05042003522D 24 24 0 0 0 0 0 0 0999 V2000 2.5369 -0.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 1.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 0.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 -1.5231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 -2.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 23 1 0 0 0 0 2 10 1 0 0 0 0 2 24 1 0 0 0 0 3 9 2 0 0 0 0 3 11 1 0 0 0 0 4 8 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 M END $$$$ DR1912 FT-0755769 -OEChem-05042004052D 1 0 0 0 0 0 0 0 0999 V2000 2.0000 0.0000 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 M CHG 1 1 -1 M END $$$$ DR1913 Silymarin -OEChem-05042004112D 57 61 0 1 0 0 0 0 0999 V2000 10.4645 0.2200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4722 -1.7800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 -0.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 1.7305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2081 -2.7734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 2.7305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 2.7651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7965 -0.2634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.2937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7888 1.7366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3324 -0.2767 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3363 -1.2767 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9343 0.2305 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8003 -0.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 1.2305 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.6004 -0.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6042 -1.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1965 0.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7044 0.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2042 -1.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8043 -1.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7124 -1.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 1.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0645 -0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1927 1.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9285 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0567 1.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 1.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9247 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6606 0.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8705 -0.5846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3387 -1.8967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -0.3895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 1.8505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7092 0.8678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8152 -1.8787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4140 -1.1899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2698 -1.6253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7219 -2.4414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0668 -0.8900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6545 1.5346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -0.9241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 2.3505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0544 2.3500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 1.5634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7462 -3.0813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 3.0813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7864 2.3566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9727 -0.2958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1963 0.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3485 0.7757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 3 13 1 0 0 0 0 3 25 1 0 0 0 0 4 15 1 0 0 0 0 4 48 1 0 0 0 0 5 20 1 0 0 0 0 5 51 1 0 0 0 0 6 22 2 0 0 0 0 7 28 1 0 0 0 0 7 52 1 0 0 0 0 8 30 1 0 0 0 0 8 35 1 0 0 0 0 9 32 1 0 0 0 0 9 53 1 0 0 0 0 10 34 1 0 0 0 0 10 54 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 6 0 0 0 11 36 1 0 0 0 0 12 20 1 6 0 0 0 12 37 1 0 0 0 0 13 14 1 6 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 14 19 2 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 15 39 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 23 1 0 0 0 0 18 26 2 0 0 0 0 18 27 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 28 2 0 0 0 0 25 29 2 0 0 0 0 26 30 1 0 0 0 0 26 45 1 0 0 0 0 27 31 2 0 0 0 0 27 46 1 0 0 0 0 28 33 1 0 0 0 0 29 32 1 0 0 0 0 29 47 1 0 0 0 0 30 34 2 0 0 0 0 31 34 1 0 0 0 0 31 49 1 0 0 0 0 32 33 2 0 0 0 0 33 50 1 0 0 0 0 35 55 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 M END $$$$ DR1914 Imrecoxib -OEChem-05042003532D 49 51 0 0 0 0 0 0 0999 V2000 4.6701 -3.0262 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7579 3.3217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6701 -3.0262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6701 -3.0262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 2.5127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8611 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 0.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4791 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 3.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1701 2.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -0.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 3.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 -0.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -0.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1733 1.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6381 0.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -2.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 -1.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -1.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1244 1.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5891 -0.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3323 0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -4.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2833 0.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2947 1.8138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5511 1.0247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1396 3.5935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4114 3.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0305 2.9454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7587 2.6212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0730 -0.2162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2671 -0.2162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0444 2.5282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1773 -0.1404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 4.3906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 4.5278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 3.6618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0730 -1.8362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2671 -1.8362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5851 2.0276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7180 -0.6410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0501 -4.0262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -4.6462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2901 -4.0262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0918 -0.2641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8730 0.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4749 0.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 18 1 0 0 0 0 1 25 1 0 0 0 0 2 10 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 19 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 20 1 0 0 0 0 14 33 1 0 0 0 0 15 21 2 0 0 0 0 15 34 1 0 0 0 0 16 22 1 0 0 0 0 16 35 1 0 0 0 0 17 23 2 0 0 0 0 17 36 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 24 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 M END $$$$ DR1915 Mosapride -OEChem-05042003542D 54 56 0 1 0 0 0 0 0999 V2000 7.1962 -4.0950 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 5.4050 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.4050 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.3301 -0.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.9050 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.1962 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 2.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 1.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 1.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 2.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 0.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 1.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 0.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 0.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 3.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 3.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 5.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -3.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -3.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -5.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 22 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 18 2 0 0 0 0 5 23 1 0 0 0 0 5 28 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 7 41 1 0 0 0 0 8 27 1 0 0 0 0 8 50 1 0 0 0 0 8 51 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 20 1 0 0 0 0 16 42 1 0 0 0 0 17 21 2 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 19 23 1 0 0 0 0 19 24 2 0 0 0 0 20 22 2 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 M END $$$$ DR1916 BRN-2217626 -OEChem-05042004212D 51 54 0 1 0 0 0 0 0999 V2000 2.5357 -2.1309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1857 2.1767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 -0.0785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2868 -0.5854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 -0.5785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9288 -0.0785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2787 -1.6270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 0.9215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1968 0.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 1.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -0.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 -0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -2.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -0.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 0.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -1.6342 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 1.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 0.3465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -0.9979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 -0.9238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 -2.4770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 1.5041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 0.8138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -2.2004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -1.5046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 1.8964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 1.8964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 -2.6238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -2.6207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 0.4454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 0.4607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -0.9502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -0.6925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -2.6527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -2.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 0.4098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 1.0346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 0.4194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 0.0360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -0.6506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 0.0067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 0.8362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8686 -1.3211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 1.9215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 2.5415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 1.9215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20 1 1 6 0 0 0 1 51 1 0 0 0 0 2 17 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 22 1 6 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 16 1 1 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 23 1 1 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 24 1 6 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 25 1 6 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 8 21 1 1 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 18 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 19 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 20 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 M END $$$$ DR1917 U-14,583 -OEChem-05042004152D 59 59 0 1 0 0 0 0 0999 V2000 7.4820 -3.8907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3299 -1.8216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5698 1.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 1.3707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0544 -0.2766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7608 -2.1307 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5698 -1.5429 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0698 -3.0817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3788 -2.1307 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0698 -3.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8097 -1.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5698 -0.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0666 -2.4908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4358 -0.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4358 0.9571 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1155 -2.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3018 1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3018 2.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9076 -1.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1679 2.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9565 -0.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1679 3.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7486 0.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0339 4.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7976 0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3224 -2.5691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1222 -1.2614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3512 -3.6341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4758 -1.5183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0050 -3.6983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6762 -3.2106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1008 -1.2742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3211 -1.4399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0328 -0.2329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7342 -4.4571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7906 -2.2365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1955 -3.0972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9727 -0.3529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8989 0.6471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6548 -2.5966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5139 0.8745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9124 1.5648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0898 3.0397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6912 2.3495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5272 -1.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9939 -0.5896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3799 2.3745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7784 3.0648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5698 2.0771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3369 -0.9162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8702 -1.5086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9558 4.5397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5573 3.8495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3682 0.1052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8349 0.6975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3439 3.9202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5708 4.7671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7239 4.9941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 6 0 0 0 1 35 1 0 0 0 0 9 2 1 6 0 0 0 2 36 1 0 0 0 0 15 3 1 1 0 0 0 3 49 1 0 0 0 0 4 25 1 0 0 0 0 4 59 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 6 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 1 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 2 0 0 0 0 12 34 1 0 0 0 0 13 16 2 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 M END $$$$ DR1918 Cladribine -OEChem-05042003592D 31 33 0 1 0 0 0 0 0999 V2000 2.0000 -0.6734 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2686 0.8919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6183 1.9756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2208 3.3934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.8687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -2.4782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.6734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 0.0818 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8083 1.3892 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8066 0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8578 1.6999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5504 2.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -1.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2926 -0.3573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3602 1.1068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9344 -0.2175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4233 0.4529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 1.7979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1695 3.1407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0025 2.3613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -1.6734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1843 1.7224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0302 3.9834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.9834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.9834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 11 3 1 1 0 0 0 3 28 1 0 0 0 0 4 14 1 0 0 0 0 4 29 1 0 0 0 0 10 5 1 6 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 16 2 0 0 0 0 6 17 1 0 0 0 0 7 15 2 0 0 0 0 7 19 1 0 0 0 0 8 18 1 0 0 0 0 8 19 2 0 0 0 0 9 18 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 6 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 16 27 1 0 0 0 0 17 18 2 0 0 0 0 M END $$$$ DR1919 BRN-4179169 -OEChem-05042004282D 14 14 0 1 0 0 0 0 0999 V2000 5.5929 1.1191 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 0.5282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8530 -0.1410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1249 -1.1191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0929 -0.4197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2839 0.1681 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5929 1.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9019 0.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3328 -0.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1869 -0.4443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6577 1.7357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9864 1.2480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0929 -1.0397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 2 14 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 6 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 M END $$$$ DR1920 Amylin -OEChem-05042003582D 534538 0 1 0 0 0 0 0999 V2000 47.3783 -25.5806 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 48.2444 -25.0806 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.6200 3.9098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1200 6.5079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1200 4.7758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6200 -4.7504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.6200 -8.2145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.1200 -5.6165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6200 9.1060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6200 9.1060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.7181 -16.5806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.5841 -13.0806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.9860 -8.5806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.1200 -9.0805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1200 1.3117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.1822 -17.5806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.1200 -12.0806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1200 11.7040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1200 11.7040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6200 -8.2145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.3162 -21.0806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.9142 -19.5806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6200 14.3021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.1200 -10.0806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1200 -5.6164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6200 14.3021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6200 2.1778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.7181 -20.5806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.7803 -22.0806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1200 -3.8843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6200 -6.4824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6200 17.7662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6200 -1.2863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1200 -3.8843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1200 16.9002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.9142 -25.5806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6200 17.7662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2540 -0.6523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6200 -4.7504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.9142 -29.5806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.9142 -26.5806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1200 20.3643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47.0123 -27.2145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.1104 -26.5806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.1104 -29.5806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.7085 -25.0806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.5745 -28.5806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1200 22.0963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.7085 -24.0806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 19.4983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 22.0963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 24.6944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.4405 -28.0806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 24.6944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 21.2303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 28.1585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6200 29.8906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6200 5.6419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.6200 3.9098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.6200 -6.4825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6200 7.3739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.6200 -6.4825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1200 -7.3484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.1200 3.0438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.6200 -8.2145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.5841 -15.0806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40.4501 -17.5806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1200 9.9720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.8521 -13.0806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.9860 -10.5806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1200 -7.3485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.1822 -19.5806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.0267 -10.8601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6200 12.5701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.1822 -13.5806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.1200 1.3117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.0482 -22.0806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6200 -6.4824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4176 -11.0293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1200 15.1681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.1200 -0.4203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.1199 -11.8126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1200 16.9002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6200 -4.7504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.6200 -3.0183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.8521 -19.0806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44.7803 -24.0806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.0482 -12.0806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.9142 -13.5806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1200 18.6322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45.6463 -26.5806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1200 16.9002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45.6463 -28.5806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3880 -2.1523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6200 -6.4824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6200 19.4983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.2444 -28.0806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.8424 -28.5806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 49.9764 -24.0806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.8424 -26.5806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 21.2303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 51.7085 -22.0806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 22.9624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 25.5604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 54.3065 -26.5806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.2444 -19.0806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 19.4983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 27.2925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.6200 5.6419 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.1200 4.7758 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6200 5.6419 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1200 4.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1200 6.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1201 4.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1200 4.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6200 5.6419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1200 -5.6165 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 34.6200 -4.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1200 6.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6201 -6.4824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 34.1200 -3.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6200 7.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1200 -5.6165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6200 3.9099 0.0000 C 0 0 0 0 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0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.3100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 -1.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 -0.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 3 7 2 0 0 0 0 5 4 1 1 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 M END $$$$ DR1923 Alprostadil -OEChem-05042004152D 59 59 0 1 0 0 0 0 0999 V2000 11.9356 -2.1048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0877 -4.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1755 1.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 -3.8543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1249 -2.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3665 -2.4139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1755 -1.8261 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9845 -2.4139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6755 -3.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4154 -2.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6755 -3.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6723 -2.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1755 -0.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7212 -2.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0415 -0.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9781 -3.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0415 0.6739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9075 1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0270 -2.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9075 2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2839 -3.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7736 2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7736 3.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3328 -3.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6396 4.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2695 -1.8015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6230 -1.5446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0815 -1.8015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6107 -3.9815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2819 -3.4938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7065 -1.5574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9268 -1.7231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3812 -3.3214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1608 -3.1557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6385 -0.5161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0123 -1.9175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2326 -2.0832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3963 -2.5197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5784 -0.6361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6870 -3.6815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4666 -3.5158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0415 1.2939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1196 0.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5181 1.2816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3181 -2.2776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5384 -2.4434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6955 2.7565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2969 2.0663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9856 2.0913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3841 2.7816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9928 -4.0416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7724 -3.8759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1755 1.7939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5615 4.2565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1630 3.5663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9496 3.6370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1765 4.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3296 4.7109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 6 0 0 0 1 38 1 0 0 0 0 2 11 2 0 0 0 0 17 3 1 1 0 0 0 3 53 1 0 0 0 0 4 24 1 0 0 0 0 4 59 1 0 0 0 0 5 24 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 6 0 0 0 6 11 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 1 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 2 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 M END $$$$ DR1924 SRT-647 -OEChem-05042004102D 33 34 0 1 0 0 0 0 0999 V2000 3.7891 -1.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3582 -0.9766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6859 -3.0457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5158 -2.9412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3021 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 3.3021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 -1.2857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0981 -2.2367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.6979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0981 -2.2367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5103 -3.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5041 -0.6733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7104 -2.1397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1505 -0.4164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4857 -2.1397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3394 -3.6417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0675 -3.3175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8189 -1.3915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4337 -3.6121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.4921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1513 -3.4428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.6121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 3.6121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 8 2 1 6 0 0 0 2 25 1 0 0 0 0 9 3 1 6 0 0 0 3 26 1 0 0 0 0 4 12 1 0 0 0 0 4 30 1 0 0 0 0 5 18 2 0 0 0 0 10 6 1 1 0 0 0 6 13 1 0 0 0 0 6 14 2 0 0 0 0 7 18 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 1 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 15 2 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 29 1 0 0 0 0 17 31 1 0 0 0 0 M CHG 1 6 1 M END $$$$ DR1925 Estol-1581 -OEChem-05042004202D 29 28 0 0 0 0 0 0 0999 V2000 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 1.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 M END $$$$ DR1926 Dynorphin A -OEChem-05042003582D 308312 0 1 0 0 0 0 0999 V2000 23.6377 -4.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3933 -4.6381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2340 -3.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7953 -7.1381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1146 -0.2226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0632 -4.6381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7109 0.0353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3312 -7.1381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5915 3.6389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5991 -4.6381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.1878 3.8968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 -7.1381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 -3.1381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0010 -4.6381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.1389 4.2058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -4.6381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -7.1381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.7352 4.4638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -5.6381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -7.1381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.6158 8.0673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.3221 9.9214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1729 -5.7314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.5273 -6.1381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5398 -3.4661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6498 -1.8699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7953 -5.6381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7203 -5.1644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.0632 -6.1381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.0167 0.3954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6613 -1.6381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4145 -5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1267 1.9916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3312 -5.6381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.2555 -6.8117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1972 -1.3029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.0288 2.6096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.1052 4.9772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 -6.1381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4651 -1.6381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0242 -7.9700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.8914 -1.6631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.7324 -2.9502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.6741 2.5586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 -5.6381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5700 6.6244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4110 5.3373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -6.1381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.0410 4.8239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -8.6381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.1510 6.4200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.6381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41.0531 7.0381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.2594 -6.1381 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.3639 -7.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3420 -7.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8420 -6.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3808 -4.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3319 -4.4442 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.3933 -5.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0750 -5.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6613 -5.6381 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 27.0261 -4.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6613 -4.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6988 -2.1789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.4908 -3.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9556 -1.5098 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.7953 -6.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7953 -4.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7692 -5.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1635 -0.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9292 -6.1381 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.7953 -3.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0046 -1.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9292 -7.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8577 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8088 -0.5827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.0632 -7.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4204 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6613 -2.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0632 -5.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5519 -1.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0632 -8.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1972 -7.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1972 -5.6381 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 30.5030 -0.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4634 -5.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1972 -4.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9678 0.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1757 1.6826 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 31.2461 -1.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3312 -4.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3312 -6.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4325 2.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3312 -3.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6404 3.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4651 -6.1381 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 32.2857 3.2788 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 31.3346 2.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4651 -7.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4936 4.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4651 -2.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8973 3.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7505 4.9261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5991 -5.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5991 -7.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9403 -1.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4961 -8.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9584 5.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7994 4.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9799 2.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6913 -7.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 -5.6381 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 34.7230 2.2495 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5176 -8.8330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1639 -9.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5151 1.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 -4.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3621 5.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2069 -9.7836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 -6.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8532 -10.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8747 -10.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2583 0.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 -6.1381 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8671 -4.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8820 3.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2093 0.9113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0504 -0.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 -7.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8331 3.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -5.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9525 0.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7935 -1.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7446 -0.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -7.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.6381 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -4.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.9920 5.1329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -6.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.1999 6.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.3589 7.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.3100 7.7072 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 40.5179 8.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.4689 8.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.2121 8.3252 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0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 M END $$$$ DR1928 NSC-6292 -OEChem-05042004212D 16 16 0 0 0 0 0 0 0999 V2000 2.0000 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 M CHG 4 2 -1 4 -1 6 1 7 1 M END $$$$ DR1929 Gonadorelin -OEChem-05042004072D 160165 0 1 0 0 0 0 0999 V2000 15.5814 -3.1978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9363 -3.0577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3352 -4.7669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4348 -3.9298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6423 -1.5835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9639 5.8595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8484 10.0283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 5.1152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3246 1.9318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5528 1.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5708 3.5009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6388 0.6494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1312 3.7877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9386 -4.8926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6244 -3.6102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4348 -3.9264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2887 -2.1216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0066 -7.7442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.4378 -2.1978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8163 8.5321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2531 7.0162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2637 0.3175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 4.5771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6138 3.0885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9280 1.8061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3638 -9.4390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7174 -8.9009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.8604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1617 7.7360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2129 9.0467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9333 -4.7898 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 17.3384 -5.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5941 -6.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7290 -5.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2707 -4.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2922 -4.3545 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 17.4348 -3.9246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9816 -5.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6494 -6.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9780 -3.0721 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 12.6459 -3.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9995 -3.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3387 -6.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9363 -3.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6889 -4.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7104 -4.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3567 -4.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9363 -3.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6208 -1.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6067 7.5543 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6120 7.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9315 -0.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2069 8.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 6.2719 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9674 3.6266 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 14.6959 -8.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2746 6.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 3.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9512 9.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 6.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 5.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 2.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9065 2.0123 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6353 2.8823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5743 1.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2816 2.3442 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2101 7.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2171 2.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2601 2.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9710 1.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1957 3.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6237 8.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1634 8.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5063 4.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8635 2.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4848 4.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8420 2.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1527 3.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5965 -4.2692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7020 -6.2063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8759 -5.3950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2288 -6.8728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0542 -6.7875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1396 -5.6778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4758 -6.4363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6856 -4.4824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4346 -5.0130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5990 -5.7929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8170 -3.0209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1963 -6.3414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0320 -5.5614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7438 -4.4638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5847 -2.9443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9790 -2.6587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3857 -3.1910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7918 -6.7078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9562 -7.4878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0450 -2.4508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3540 -2.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4963 -4.8182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8954 -1.9938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5825 -3.8284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1037 -4.5629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8382 -5.0418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8952 -5.3872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7708 -5.4346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8182 -4.5591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2059 7.7138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0220 7.2609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7399 6.8448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4784 -0.7188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3141 0.0611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8433 8.8680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6694 8.0567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1135 6.8612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5534 4.0880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0578 -2.1988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1287 -1.6603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3832 8.7833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 4.0400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 3.5077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4457 7.6056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9200 5.8585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5132 6.3908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8848 4.7050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6570 0.1897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7139 1.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4742 2.9335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8064 3.6778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1966 3.5825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6033 3.0502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 1.6651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7354 1.2168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1712 -10.0283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9704 -9.3111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5248 -9.4902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3034 -8.4394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 0.2711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4240 1.6857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5884 0.9058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6626 7.3708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0037 8.2398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.4751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6656 9.0996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0923 4.5811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6709 1.8354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4462 0.0601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6774 4.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2561 2.1695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5452 3.3263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 2 0 0 0 0 2 37 2 0 0 0 0 3 41 2 0 0 0 0 4 48 2 0 0 0 0 5 49 2 0 0 0 0 6 57 2 0 0 0 0 7 59 2 0 0 0 0 8 61 2 0 0 0 0 9 64 2 0 0 0 0 10 65 2 0 0 0 0 11 72 2 0 0 0 0 12 73 1 0 0 0 0 12157 1 0 0 0 0 13 85 1 0 0 0 0 13160 1 0 0 0 0 14 31 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 41 1 0 0 0 0 15 96 1 0 0 0 0 16 37 1 0 0 0 0 16 44 1 0 0 0 0 16 99 1 0 0 0 0 17 40 1 0 0 0 0 17 49 1 0 0 0 0 17108 1 0 0 0 0 18 43 1 0 0 0 0 18 56 2 0 0 0 0 19 48 1 0 0 0 0 19124 1 0 0 0 0 19125 1 0 0 0 0 20 50 1 0 0 0 0 20 59 1 0 0 0 0 20126 1 0 0 0 0 21 54 1 0 0 0 0 21 57 1 0 0 0 0 21129 1 0 0 0 0 22 52 1 0 0 0 0 22 65 1 0 0 0 0 22133 1 0 0 0 0 23 55 1 0 0 0 0 23 61 1 0 0 0 0 23132 1 0 0 0 0 24 64 1 0 0 0 0 24 67 1 0 0 0 0 24136 1 0 0 0 0 25 63 1 0 0 0 0 25 72 1 0 0 0 0 25140 1 0 0 0 0 26 56 1 0 0 0 0 26141 1 0 0 0 0 26142 1 0 0 0 0 27 56 1 0 0 0 0 27143 1 0 0 0 0 27144 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 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0 0 0 0 55123 1 0 0 0 0 58 62 1 0 0 0 0 58127 1 0 0 0 0 58128 1 0 0 0 0 60 68 1 0 0 0 0 60130 1 0 0 0 0 60131 1 0 0 0 0 62 66 1 0 0 0 0 62 71 2 0 0 0 0 63 65 1 0 0 0 0 63 69 1 0 0 0 0 63134 1 0 0 0 0 66 70 1 0 0 0 0 66 74 2 0 0 0 0 67 72 1 0 0 0 0 67 73 1 0 0 0 0 67135 1 0 0 0 0 68 77 2 0 0 0 0 69 75 1 0 0 0 0 69137 1 0 0 0 0 69138 1 0 0 0 0 70 76 2 0 0 0 0 71139 1 0 0 0 0 73146 1 0 0 0 0 73147 1 0 0 0 0 74 78 1 0 0 0 0 74148 1 0 0 0 0 75 81 2 0 0 0 0 75 82 1 0 0 0 0 76 79 1 0 0 0 0 76150 1 0 0 0 0 77151 1 0 0 0 0 78 79 2 0 0 0 0 78152 1 0 0 0 0 79153 1 0 0 0 0 80154 1 0 0 0 0 81 83 1 0 0 0 0 81155 1 0 0 0 0 82 84 2 0 0 0 0 82156 1 0 0 0 0 83 85 2 0 0 0 0 83158 1 0 0 0 0 84 85 1 0 0 0 0 84159 1 0 0 0 0 M END $$$$ DR1930 FT-0661285 -OEChem-05042004102D 30 30 0 1 0 0 0 0 0999 V2000 4.2690 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5369 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4231 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0431 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 8 2 1 1 0 0 0 2 24 1 0 0 0 0 10 3 1 6 0 0 0 3 25 1 0 0 0 0 4 12 1 0 0 0 0 4 26 1 0 0 0 0 5 13 1 0 0 0 0 5 27 1 0 0 0 0 6 14 2 0 0 0 0 9 7 1 6 0 0 0 7 14 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 1 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 M END $$$$ DR1932 Fructose -OEChem-05042004212D 24 23 0 1 0 0 0 0 0999 V2000 5.1350 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 6 0 0 0 1 18 1 0 0 0 0 8 2 1 1 0 0 0 2 21 1 0 0 0 0 9 3 1 6 0 0 0 3 22 1 0 0 0 0 4 10 1 0 0 0 0 4 23 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 M END $$$$ DR1933 Sorbitol -OEChem-05042004212D 26 25 0 1 0 0 0 0 0999 V2000 5.1350 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 6 0 0 0 1 21 1 0 0 0 0 8 2 1 6 0 0 0 2 22 1 0 0 0 0 9 3 1 1 0 0 0 3 23 1 0 0 0 0 10 4 1 6 0 0 0 4 24 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 0 0 0 0 6 12 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 M END $$$$ DR1934 Azilsartan medoxomil -OEChem-05042003562D 66 71 0 0 0 0 0 0 0999 V2000 8.7106 -2.8745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -0.3745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -0.3745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4782 2.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5946 2.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2361 3.8745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0933 3.2415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1270 -2.0697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1270 -3.6792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2041 2.3783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9998 1.2977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4376 -1.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -3.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4161 -0.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7106 -2.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -1.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0840 -1.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7268 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -3.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3732 -0.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -2.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0625 -1.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7053 0.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -3.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3517 -0.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6623 0.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2106 -3.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0195 -1.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6408 0.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9945 1.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9980 -0.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 0.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3087 0.1181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2106 -3.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 1.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 0.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3389 2.8798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4612 -0.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4171 -0.4996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8238 -1.0319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8914 -2.2466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3127 0.4990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -4.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9118 -2.0645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4766 -1.9126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8979 0.8331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9118 -3.6845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6280 -3.9526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3182 -4.3511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8269 -1.6280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8334 1.4517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4121 -1.2939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0593 0.5179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6608 1.2081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9153 0.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2106 -4.3605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8306 -3.7405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2106 -3.1205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7709 2.6295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8548 -0.1304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3323 -0.8658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0677 -0.3883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 30 1 0 0 0 0 2 28 1 0 0 0 0 2 35 1 0 0 0 0 3 28 2 0 0 0 0 4 38 1 0 0 0 0 4 42 1 0 0 0 0 5 12 1 0 0 0 0 5 40 1 0 0 0 0 6 39 1 0 0 0 0 6 42 1 0 0 0 0 7 40 2 0 0 0 0 8 42 2 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 10 15 1 0 0 0 0 10 17 2 0 0 0 0 11 33 1 0 0 0 0 11 40 1 0 0 0 0 11 63 1 0 0 0 0 12 33 2 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 21 2 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 18 23 1 0 0 0 0 18 28 1 0 0 0 0 19 24 1 0 0 0 0 19 45 1 0 0 0 0 20 25 2 0 0 0 0 20 46 1 0 0 0 0 21 26 1 0 0 0 0 21 47 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 22 27 1 0 0 0 0 23 26 2 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 29 1 0 0 0 0 27 31 2 0 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 30 37 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 34 1 0 0 0 0 31 54 1 0 0 0 0 32 36 1 0 0 0 0 32 55 1 0 0 0 0 34 36 2 0 0 0 0 34 56 1 0 0 0 0 35 38 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 36 59 1 0 0 0 0 37 60 1 0 0 0 0 37 61 1 0 0 0 0 37 62 1 0 0 0 0 38 39 2 0 0 0 0 39 41 1 0 0 0 0 41 64 1 0 0 0 0 41 65 1 0 0 0 0 41 66 1 0 0 0 0 M END $$$$ DR1935 Vitamin B6 -OEChem-05042004222D 25 24 0 0 0 0 0 0 0999 V2000 2.2020 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 5.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 4.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 3.0369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 5.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 3.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 3.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0569 6.6195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6584 5.9293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 5.5119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6025 5.5119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 3.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 3.5739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 7.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 4.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2020 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 8 1 0 0 0 0 2 22 1 0 0 0 0 3 10 1 0 0 0 0 3 23 1 0 0 0 0 4 11 1 0 0 0 0 4 24 1 0 0 0 0 5 9 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 M END $$$$ DR1936 GTPL-989 -OEChem-05042003582D 330336 0 1 0 0 0 0 0999 V2000 19.1006 0.0269 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 23.8528 -1.4993 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 33.0051 5.9510 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 23.3155 -0.6559 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18.7999 0.9806 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.6554 -2.2877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9233 0.2123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3874 0.2123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1194 -2.2877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3252 -0.7877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1912 -2.2877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3874 -3.7877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8515 0.2123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5214 -2.2877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9497 -2.1538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5537 -6.2953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4979 6.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7360 -3.1806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0519 -3.1726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2150 -1.6096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3330 -4.5584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8359 -0.2665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3008 -4.2297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7440 3.3242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0136 6.9992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8445 6.9971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.6333 1.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5887 -5.7737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.2101 2.6538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7119 5.5848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8871 -6.0975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9990 5.6757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1492 -7.7568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9394 2.4608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2747 3.1386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2441 4.1324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8033 1.8406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6554 -0.7877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3874 -1.2877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9233 -1.2877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1194 -0.7877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.8515 -1.2877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6164 1.0442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.5835 -0.7877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4762 -4.4777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.4781 -4.5650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4838 -0.8895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.7906 -0.3044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.7366 4.6577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0928 5.9738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.2826 -2.8584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4035 -2.8782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7470 -3.7822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3388 -3.0936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0447 2.0100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.2688 -3.1241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1916 5.4216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.0312 -3.0889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.2162 3.2264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.8395 1.2307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.5212 2.9622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9296 2.7834 0.0000 N 0 0 0 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0 0 0 0 94216 1 0 0 0 0 94217 1 0 0 0 0 95106 1 0 0 0 0 95218 1 0 0 0 0 96108 1 0 0 0 0 96220 1 0 0 0 0 97100 1 1 0 0 0 97114 1 0 0 0 0 97221 1 0 0 0 0 98 99 1 1 0 0 0 98115 1 0 0 0 0 98222 1 0 0 0 0 99102 1 0 0 0 0 99223 1 0 0 0 0 99224 1 0 0 0 0 100122 1 0 0 0 0 100123 1 0 0 0 0 100225 1 0 0 0 0 101107 1 1 0 0 0 101118 1 0 0 0 0 101226 1 0 0 0 0 102128 1 0 0 0 0 102129 1 0 0 0 0 102227 1 0 0 0 0 103105 1 6 0 0 0 103124 1 0 0 0 0 103229 1 0 0 0 0 104135 2 0 0 0 0 106108 2 0 0 0 0 106230 1 0 0 0 0 107113 1 0 0 0 0 107231 1 0 0 0 0 107232 1 0 0 0 0 108233 1 0 0 0 0 109119 1 1 0 0 0 109127 1 0 0 0 0 109234 1 0 0 0 0 110121 1 1 0 0 0 110134 1 0 0 0 0 110235 1 0 0 0 0 111120 1 1 0 0 0 111133 1 0 0 0 0 111236 1 0 0 0 0 112126 1 0 0 0 0 112131 1 1 0 0 0 112237 1 0 0 0 0 113130 1 0 0 0 0 113238 1 0 0 0 0 113239 1 0 0 0 0 116125 1 0 0 0 0 116137 1 0 0 0 0 116240 1 1 0 0 0 117132 1 0 0 0 0 117136 1 1 0 0 0 117243 1 0 0 0 0 119141 1 0 0 0 0 119249 1 0 0 0 0 119250 1 0 0 0 0 120140 1 0 0 0 0 120252 1 0 0 0 0 120253 1 0 0 0 0 121142 1 0 0 0 0 121254 1 0 0 0 0 121255 1 0 0 0 0 122256 1 0 0 0 0 122257 1 0 0 0 0 122258 1 0 0 0 0 123259 1 0 0 0 0 123260 1 0 0 0 0 123261 1 0 0 0 0 124262 1 0 0 0 0 124263 1 0 0 0 0 128264 1 0 0 0 0 128265 1 0 0 0 0 128266 1 0 0 0 0 129267 1 0 0 0 0 129268 1 0 0 0 0 129269 1 0 0 0 0 130143 1 0 0 0 0 130270 1 0 0 0 0 130271 1 0 0 0 0 131144 1 0 0 0 0 131272 1 0 0 0 0 131273 1 0 0 0 0 135278 1 0 0 0 0 136150 1 0 0 0 0 136279 1 0 0 0 0 136280 1 0 0 0 0 137281 1 0 0 0 0 137282 1 0 0 0 0 138139 1 0 0 0 0 139146 1 1 0 0 0 139283 1 0 0 0 0 140154 1 0 0 0 0 140284 1 0 0 0 0 140285 1 0 0 0 0 141147 2 0 0 0 0 141148 1 0 0 0 0 142286 1 0 0 0 0 142287 1 0 0 0 0 143288 1 0 0 0 0 143289 1 0 0 0 0 144152 2 0 0 0 0 144153 1 0 0 0 0 145290 1 0 0 0 0 146291 1 0 0 0 0 146292 1 0 0 0 0 147157 1 0 0 0 0 147294 1 0 0 0 0 148158 2 0 0 0 0 148295 1 0 0 0 0 149151 1 0 0 0 0 149160 1 1 0 0 0 149296 1 0 0 0 0 152162 1 0 0 0 0 152297 1 0 0 0 0 153163 2 0 0 0 0 153298 1 0 0 0 0 155156 1 0 0 0 0 155159 1 0 0 0 0 155299 1 1 0 0 0 156302 1 0 0 0 0 156303 1 0 0 0 0 157161 2 0 0 0 0 157305 1 0 0 0 0 158161 1 0 0 0 0 158306 1 0 0 0 0 160307 1 0 0 0 0 160308 1 0 0 0 0 162166 2 0 0 0 0 162309 1 0 0 0 0 163166 1 0 0 0 0 163310 1 0 0 0 0 164165 1 0 0 0 0 164311 1 0 0 0 0 164312 1 0 0 0 0 165170 1 0 0 0 0 165314 1 0 0 0 0 166315 1 0 0 0 0 167169 1 0 0 0 0 167171 1 6 0 0 0 167316 1 0 0 0 0 168318 1 0 0 0 0 168319 1 0 0 0 0 168320 1 0 0 0 0 171324 1 0 0 0 0 171325 1 0 0 0 0 M END $$$$ DR1937 ACMC-1AKLT -OEChem-05042004182D 21 22 0 0 0 0 0 0 0999 V2000 5.0682 1.0173 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 2.0173 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0682 1.0173 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 -1.9827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -2.0068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -1.9827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 0.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -0.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -1.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 0.6720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4712 -0.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -2.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 -0.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 3 13 1 0 0 0 0 4 9 1 0 0 0 0 4 16 1 0 0 0 0 5 15 1 0 0 0 0 5 21 1 0 0 0 0 6 16 2 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 12 15 2 0 0 0 0 12 19 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 M END $$$$ DR1938 Anthraflavic acid -OEChem-05042004262D 26 28 0 0 0 0 0 0 0999 V2000 6.0682 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5984 1.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -1.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8282 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8282 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7343 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7343 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8210 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8210 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2700 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1365 0.7162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 15 1 0 0 0 0 3 25 1 0 0 0 0 4 16 1 0 0 0 0 4 26 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 17 2 0 0 0 0 13 21 1 0 0 0 0 14 18 2 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 M END $$$$ DR1939 Chrysin -OEChem-05042004162D 29 31 0 0 0 0 0 0 0999 V2000 6.0682 -0.9254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 2.1092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 2.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.9495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -0.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 1.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -0.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -0.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -1.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -2.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -0.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -1.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4712 0.8846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -1.5800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 0.9075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 -2.2354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.1946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -3.0454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 -0.6154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 -2.2354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 2.4254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 10 1 0 0 0 0 2 28 1 0 0 0 0 3 8 2 0 0 0 0 4 13 1 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 2 0 0 0 0 6 12 2 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 11 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 14 2 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 16 18 2 0 0 0 0 16 24 1 0 0 0 0 17 19 2 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 M END $$$$ DR1940 Cis-4-hydroxytamoxifen -OEChem-05042004182D 58 60 0 0 0 0 0 0 0999 V2000 4.5981 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 21 1 0 0 0 0 2 26 1 0 0 0 0 2 58 1 0 0 0 0 3 20 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 18 2 0 0 0 0 9 19 1 0 0 0 0 10 16 1 0 0 0 0 10 32 1 0 0 0 0 11 17 2 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 22 1 0 0 0 0 14 37 1 0 0 0 0 15 23 2 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 24 1 0 0 0 0 18 41 1 0 0 0 0 19 25 2 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 26 2 0 0 0 0 22 47 1 0 0 0 0 23 26 1 0 0 0 0 23 48 1 0 0 0 0 24 27 2 0 0 0 0 24 49 1 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 M END $$$$ DR1941 Curcumin -OEChem-05042004312D 47 48 0 0 0 0 0 0 0999 V2000 2.8660 -4.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 4.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -6.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 4.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.8081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.8819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 6.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 6.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 5.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 26 1 0 0 0 0 2 13 1 0 0 0 0 2 27 1 0 0 0 0 3 18 1 0 0 0 0 3 40 1 0 0 0 0 4 19 1 0 0 0 0 4 41 1 0 0 0 0 5 20 2 0 0 0 0 6 21 2 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 14 22 2 0 0 0 0 14 32 1 0 0 0 0 15 23 2 0 0 0 0 15 33 1 0 0 0 0 16 24 2 0 0 0 0 16 34 1 0 0 0 0 17 25 2 0 0 0 0 17 35 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 M END $$$$ DR1942 Eugenol -OEChem-05042004062D 24 24 0 0 0 0 0 0 0999 V2000 4.2690 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4450 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 8 1 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 9 17 1 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 M END $$$$ DR1943 Phloretin -OEChem-05042004142D 34 35 0 0 0 0 0 0 0999 V2000 3.4030 0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9230 2.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5244 1.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 0.0124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 0.7027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 1.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 13 1 0 0 0 0 2 31 1 0 0 0 0 3 14 1 0 0 0 0 3 32 1 0 0 0 0 4 19 1 0 0 0 0 4 33 1 0 0 0 0 5 20 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 17 1 0 0 0 0 11 25 1 0 0 0 0 12 18 2 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 19 2 0 0 0 0 15 27 1 0 0 0 0 16 19 1 0 0 0 0 16 28 1 0 0 0 0 17 20 2 0 0 0 0 17 29 1 0 0 0 0 18 20 1 0 0 0 0 18 30 1 0 0 0 0 M END $$$$ DR1944 ICI-79,280 -OEChem-05042004122D 58 60 0 0 0 0 0 0 0999 V2000 5.4641 -1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 3.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 4.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 4.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 3.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.8926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -3.2023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.7274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.4177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -2.7731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -3.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 21 1 0 0 0 0 2 26 1 0 0 0 0 2 58 1 0 0 0 0 3 20 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 18 2 0 0 0 0 9 19 1 0 0 0 0 10 16 1 0 0 0 0 10 32 1 0 0 0 0 11 17 2 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 22 1 0 0 0 0 14 37 1 0 0 0 0 15 23 2 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 24 1 0 0 0 0 18 41 1 0 0 0 0 19 25 2 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 26 2 0 0 0 0 22 47 1 0 0 0 0 23 26 1 0 0 0 0 23 48 1 0 0 0 0 24 27 2 0 0 0 0 24 49 1 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 M END $$$$ DR1945 Fenthion -OEChem-05042004062D 31 31 0 0 0 0 0 0 0999 V2000 3.7320 -2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.8840 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 3.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4781 2.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 1.9960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 8 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 M END $$$$ DR1946 Fenthion sulfoxide -OEChem-05042003592D 32 32 0 1 0 0 0 0 0999 V2000 3.7320 2.7500 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.0981 -0.8840 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -2.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.9960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4781 -2.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 10 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 18 1 0 0 0 0 12 13 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 M END $$$$ DR1947 Triiodo-l-thyronine -OEChem-05042004242D 35 36 0 1 0 0 0 0 0999 V2000 5.4641 1.2500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.2500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 4 14 1 0 0 0 0 4 18 1 0 0 0 0 5 17 1 0 0 0 0 5 34 1 0 0 0 0 6 17 2 0 0 0 0 7 23 1 0 0 0 0 7 35 1 0 0 0 0 10 8 1 6 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 17 1 0 0 0 0 10 26 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 12 27 1 0 0 0 0 13 16 2 0 0 0 0 13 28 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 29 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 19 32 1 0 0 0 0 20 21 2 0 0 0 0 20 33 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 M END $$$$ DR1949 Diiodo-l-thyronine -OEChem-05042003522D 35 36 0 1 0 0 0 0 0999 V2000 2.5369 1.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 20 1 0 0 0 0 3 13 1 0 0 0 0 3 17 1 0 0 0 0 4 16 1 0 0 0 0 4 34 1 0 0 0 0 5 16 2 0 0 0 0 6 22 1 0 0 0 0 6 35 1 0 0 0 0 9 7 1 1 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 16 1 0 0 0 0 9 25 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 11 26 1 0 0 0 0 12 15 2 0 0 0 0 12 27 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 28 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 31 1 0 0 0 0 19 21 2 0 0 0 0 19 32 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 33 1 0 0 0 0 M END $$$$ DR1950 L-thyroxine -OEChem-05042004212D 35 36 0 1 0 0 0 0 0999 V2000 6.0010 0.8100 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.8100 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.8100 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.8100 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.6900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 -2.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -2.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.5700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 15 1 0 0 0 0 5 19 1 0 0 0 0 6 18 1 0 0 0 0 6 34 1 0 0 0 0 7 18 2 0 0 0 0 8 24 1 0 0 0 0 8 35 1 0 0 0 0 11 9 1 1 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 18 1 0 0 0 0 11 27 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 17 1 0 0 0 0 13 28 1 0 0 0 0 14 16 2 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 23 1 0 0 0 0 20 32 1 0 0 0 0 21 22 2 0 0 0 0 21 33 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 M END $$$$ DR1955 Tetrahydroaldosterone -OEChem-05042003542D 58 62 0 1 0 0 0 0 0999 V2000 6.7622 1.2399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2672 2.0162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5326 -2.4923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4832 2.0489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4729 1.8463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3137 0.3234 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2139 -0.4766 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0094 -0.6292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0749 -0.9852 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2989 -0.9744 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0747 0.5136 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1632 0.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3077 0.3258 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2805 -2.0158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8180 -1.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7586 1.1552 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0806 -2.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6188 -0.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1773 -2.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3777 -0.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3396 -2.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9736 -0.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4246 -0.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4054 -2.0044 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8929 1.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8877 1.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4821 -0.0443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0434 -1.4785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6148 -1.6418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3035 0.8710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7575 -0.4150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4840 -0.4768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9204 0.2310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2753 -2.8658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4064 -1.6710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2358 -1.6655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3784 1.1722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2928 -2.6094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6908 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9316 -1.1537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1840 -0.3635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7753 -3.0176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5736 -3.0225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7906 0.0615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9926 0.0848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9376 -3.0282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7359 -3.0331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5598 0.1729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7718 0.5575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3873 -0.2305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2259 -0.3322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8120 -1.0148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8735 -1.6859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9626 2.5562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7188 0.4389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4459 0.7654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0897 1.7835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 54 1 0 0 0 0 24 3 1 6 0 0 0 3 57 1 0 0 0 0 4 25 2 0 0 0 0 5 26 1 0 0 0 0 5 58 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 6 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 6 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 28 1 6 0 0 0 9 17 1 0 0 0 0 9 29 1 1 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 10 22 1 1 0 0 0 11 12 1 0 0 0 0 11 30 1 6 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 18 1 0 0 0 0 13 25 1 1 0 0 0 13 33 1 0 0 0 0 14 19 1 0 0 0 0 14 21 1 0 0 0 0 14 34 1 1 0 0 0 15 18 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 23 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 M END $$$$ DR1957 Alpha-dihydroaldosterone -OEChem-05042004052D 56 60 0 1 0 0 0 0 0999 V2000 6.2296 1.2399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7346 2.0162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9506 2.0489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9403 1.8463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7811 0.3234 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.4768 -0.6292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6813 -0.4766 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5423 -0.9852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5422 0.5136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7663 -0.9744 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6306 0.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7751 0.3258 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2854 -1.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2260 1.1552 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7479 -2.0158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5480 -2.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0862 -0.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6447 -2.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8451 -0.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4410 -0.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8070 -2.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3603 1.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8920 -0.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8729 -2.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3551 1.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5108 -1.4785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9495 -0.0443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0822 -1.6418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7709 0.8710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2249 -0.4150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9514 -0.4768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4921 0.8774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8738 -1.6710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7032 -1.6655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9418 1.7062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7427 -2.8658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7602 -2.6094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1583 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3990 -1.1537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6514 -0.3635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2427 -3.0176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0410 -3.0225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2580 0.0615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4600 0.0848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0272 0.1729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2392 0.5575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8547 -0.2305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4050 -3.0282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2033 -3.0331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6933 -0.3322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2794 -1.0148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4300 2.5562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1862 0.4389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9133 0.7654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5571 1.7835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 53 1 0 0 0 0 3 23 2 0 0 0 0 4 25 2 0 0 0 0 5 26 1 0 0 0 0 5 56 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 27 1 6 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 6 0 0 0 9 17 1 0 0 0 0 9 29 1 1 0 0 0 10 12 1 0 0 0 0 10 30 1 1 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 1 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 18 1 0 0 0 0 13 23 1 1 0 0 0 13 33 1 0 0 0 0 14 18 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 16 37 1 1 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 25 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 M END $$$$ DR1959 Benzylamine -OEChem-05042004282D 17 17 0 0 0 0 0 0 0999 V2000 3.7320 1.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 M END $$$$ DR1960 Phenylethylamine -OEChem-05042003512D 20 20 0 0 0 0 0 0 0999 V2000 3.7320 2.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.5124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.2027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 6 8 2 0 0 0 0 6 15 1 0 0 0 0 7 9 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 M END $$$$ DR1961 Serotonin -OEChem-05042004152D 25 26 0 0 0 0 0 0 0999 V2000 2.5369 0.0103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 -1.7944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6811 1.9223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 -0.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3919 0.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6648 -0.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3704 0.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3713 1.3852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7781 0.8529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2848 -0.9897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2738 -2.3838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3910 0.3521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9842 0.8844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.6303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2877 2.0502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2670 2.3838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 25 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 17 1 0 0 0 0 3 9 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 11 1 0 0 0 0 8 16 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 20 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 13 22 1 0 0 0 0 M END $$$$ DR1964 Hydroxybenzo[a]pyrene -OEChem-05042004032D 33 37 0 0 0 0 0 0 0999 V2000 2.0769 -3.0425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 0.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -0.9485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 0.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 0.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -1.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 1.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6772 -1.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 2.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 1.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 0.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5095 0.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5230 -0.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9282 -2.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7274 -2.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8470 -3.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 3.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 3.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4747 0.4024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0442 0.4122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -1.2634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0659 -1.1927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2775 -2.7378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4747 1.7837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8696 -3.6284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3406 3.4383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 3.4494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9045 4.2823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0948 -3.6623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 8 2 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 5 10 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 15 2 0 0 0 0 7 9 1 0 0 0 0 7 17 2 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 19 2 0 0 0 0 10 22 1 0 0 0 0 11 13 2 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 18 1 0 0 0 0 16 18 2 0 0 0 0 16 27 1 0 0 0 0 17 20 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 21 1 0 0 0 0 19 30 1 0 0 0 0 20 21 2 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 M END $$$$ DR1965 Hydroxybenzo(a)pyrene -OEChem-05042004032D 33 37 0 0 0 0 0 0 0999 V2000 5.6147 -2.9779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 0.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -1.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 0.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 0.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6772 -1.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 1.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -1.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 2.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 1.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 0.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5095 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5230 -0.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7274 -2.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9282 -2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 2.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8470 -3.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 3.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 3.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 1.8381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4747 0.3374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0442 0.3473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -1.3283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0659 -1.2577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4004 -2.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4747 1.7187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8696 -3.6933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3406 3.3734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 3.3844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9045 4.2173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6422 -3.5973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 8 2 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 5 10 2 0 0 0 0 5 12 1 0 0 0 0 6 14 1 0 0 0 0 6 15 2 0 0 0 0 7 9 1 0 0 0 0 7 17 2 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 19 2 0 0 0 0 10 22 1 0 0 0 0 11 13 2 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 18 1 0 0 0 0 16 18 2 0 0 0 0 16 27 1 0 0 0 0 17 20 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 21 1 0 0 0 0 19 30 1 0 0 0 0 20 21 2 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 M END $$$$ DR1966 BRN-1980310 -OEChem-05042004042D 33 37 0 0 0 0 0 0 0999 V2000 2.0024 3.0135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6544 -0.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6704 -1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7884 -0.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5204 -0.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7884 0.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7724 -2.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5476 -2.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6544 1.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5204 0.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8784 -0.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3799 -0.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8703 -1.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3933 -1.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7985 -3.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5977 -3.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8784 1.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6704 2.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7173 -3.6335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8703 2.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7724 3.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0573 1.2784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3450 -0.2223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9145 -0.2124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3322 -1.8880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9362 -1.8174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2707 -3.4678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1479 -3.3624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3450 1.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7400 -4.2530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7748 3.6576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.6335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 6 2 0 0 0 0 4 11 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 7 13 1 0 0 0 0 7 15 2 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 22 1 0 0 0 0 11 13 2 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 19 1 0 0 0 0 15 27 1 0 0 0 0 16 19 2 0 0 0 0 16 28 1 0 0 0 0 17 20 2 0 0 0 0 17 29 1 0 0 0 0 18 21 2 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 21 1 0 0 0 0 21 32 1 0 0 0 0 M END $$$$ DR1967 Asacolitin -OEChem-05042004092D 18 18 0 0 0 0 0 0 0999 V2000 2.5369 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 17 1 0 0 0 0 2 11 1 0 0 0 0 2 18 1 0 0 0 0 3 11 2 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 M END $$$$ DR1969 Mononitrophenol -OEChem-05042004312D 15 15 0 0 0 0 0 0 0999 V2000 2.8660 -2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.4050 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 2.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9050 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 2 4 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 M CHG 2 2 -1 4 1 M END $$$$ DR1970 Denopamine -OEChem-05042004172D 46 47 0 1 0 0 0 0 0999 V2000 8.9282 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -5.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -0.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -1.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 1.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 0.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 4.8681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 5.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -5.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.8681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 6 0 0 0 1 37 1 0 0 0 0 2 16 1 0 0 0 0 2 22 1 0 0 0 0 3 18 1 0 0 0 0 3 23 1 0 0 0 0 4 21 1 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 31 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 13 17 2 0 0 0 0 13 33 1 0 0 0 0 14 19 1 0 0 0 0 14 34 1 0 0 0 0 15 20 2 0 0 0 0 15 35 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 M END $$$$ DR1971 ACMC-209cv7 -OEChem-05042004032D 23 24 0 0 0 0 0 0 0999 V2000 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 13 2 0 0 0 0 2 14 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 7 11 2 0 0 0 0 7 16 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 9 14 2 0 0 0 0 9 18 1 0 0 0 0 10 12 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 M END $$$$ DR1972 Isatin -OEChem-05042004272D 16 17 0 0 0 0 0 0 0999 V2000 4.9889 1.5747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.1806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.9853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -1.5747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 7 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 M END $$$$ DR1974 A-estradiol -OEChem-05042004022D 45 48 0 1 0 0 0 0 0999 V2000 8.6524 2.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0185 0.1839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0024 -1.9077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3955 1.1446 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3955 0.1446 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5294 -0.3554 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6634 0.1446 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3417 1.4493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5294 1.6446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3417 -0.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6634 1.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9253 0.6446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5455 -1.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3955 2.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7534 -0.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6475 -1.9246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7454 -1.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8266 0.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -1.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8787 -0.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8703 -1.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4854 -0.7006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2688 -0.7747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3995 0.5696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9542 1.5455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9280 2.1196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1309 2.1196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0907 -0.7270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8791 -0.4693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4514 1.7272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0528 1.0370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3862 0.2299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3862 1.0593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7635 -1.9773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1546 -1.2814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0155 2.1446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3955 2.7646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7755 2.1446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2502 -2.4006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0484 -2.3975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2590 2.5277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8385 0.8217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8124 -2.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0257 0.8038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 1 0 0 0 1 41 1 0 0 0 0 2 20 1 0 0 0 0 2 44 1 0 0 0 0 3 21 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 1 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 22 1 6 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 23 1 1 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 24 1 6 0 0 0 8 12 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 20 21 2 0 0 0 0 M END $$$$ DR1975 Hydroxyestrone -OEChem-05042004102D 43 46 0 1 0 0 0 0 0999 V2000 8.6524 2.4638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0185 0.2478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0024 -1.8438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3955 0.2085 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3955 1.2085 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5294 -0.2915 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6634 0.2085 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5294 1.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3417 -0.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6634 1.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5455 -1.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3417 1.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9253 0.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3955 2.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7534 -0.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6475 -1.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7454 -1.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8266 0.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -1.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8787 -0.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8703 -1.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4854 -0.6367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2688 -0.7108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3995 0.6335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9280 2.1835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1309 2.1835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0907 -0.6631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8791 -0.4054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4514 1.7912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0528 1.1009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7635 -1.9134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1546 -1.2175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3862 0.2938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3862 1.1233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0155 2.2085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3955 2.8285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7755 2.2085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2502 -2.3367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0484 -2.3336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8385 0.8857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8124 -2.5096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0257 0.8678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 20 1 0 0 0 0 2 42 1 0 0 0 0 3 21 1 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 22 1 6 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 1 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 23 1 1 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 24 1 6 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 13 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 16 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 M END $$$$ DR1976 Hydroxyestradiol -OEChem-05042004162D 45 48 0 1 0 0 0 0 0999 V2000 9.1857 2.7688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3472 -2.5846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -1.5388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.5136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 0.5136 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 0.0136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 0.5136 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 1.8183 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 2.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 1.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 1.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -1.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 2.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2868 0.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -1.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 -1.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -1.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 0.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -1.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 -0.3317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -0.4058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 0.9386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4875 1.9145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 2.4885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 2.4885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -0.3581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -0.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 2.0962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 1.4059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 0.5988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 1.4283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -1.6084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -0.9124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 2.5136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 3.1336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 2.5136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 -2.0317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -2.0286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7924 2.8967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3719 1.1907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8787 0.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8114 -2.8967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 1 0 0 0 1 41 1 0 0 0 0 2 19 1 0 0 0 0 2 44 1 0 0 0 0 3 21 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 1 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 22 1 6 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 23 1 1 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 24 1 6 0 0 0 8 12 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 42 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 M END $$$$ DR1977 BRN-1999480 -OEChem-05042004322D 43 46 0 1 0 0 0 0 0999 V2000 9.1857 2.8327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3472 -2.5207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -1.4748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 0.5775 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9288 1.5775 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 0.0775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 0.5775 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 2.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 0.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 1.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -0.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 1.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 1.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 2.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2868 0.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -1.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 -0.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 0.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -1.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 0.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -0.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 -0.2677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -0.3418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 1.0025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 2.5524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 2.5524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -0.2942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -0.0365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 2.1601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 1.4698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -1.5444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -0.8485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 0.6628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 1.4922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 2.5775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 3.1975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 2.5775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 -1.9677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -1.9647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3719 1.2546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8787 0.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8114 -2.8327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 19 1 0 0 0 0 2 42 1 0 0 0 0 3 21 1 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 22 1 6 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 1 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 23 1 1 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 24 1 6 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 13 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 16 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 40 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 M END $$$$ DR1978 Hydroxytryptophol -OEChem-05042004302D 24 25 0 0 0 0 0 0 0999 V2000 7.6811 2.0891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.1771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 -1.6276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 -0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3919 0.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6648 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3704 1.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3713 1.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7781 1.0197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2848 -0.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2738 -2.2170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.7971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3910 0.5189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9842 1.0512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2877 2.2170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 23 1 0 0 0 0 2 12 1 0 0 0 0 2 24 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 10 13 2 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 13 22 1 0 0 0 0 M END $$$$ DR1980 Bilirubin -OEChem-05042004152D 79 82 0 0 0 0 0 0 0999 V2000 3.0786 -2.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5004 3.8968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6610 -3.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0992 2.8787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3222 2.2402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7546 -4.3092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9638 0.8553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3625 -1.0872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 1.9614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6614 -2.5297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6024 -0.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8593 -0.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5535 -0.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8812 -0.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8625 0.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3812 0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8625 0.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0503 1.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1715 -0.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4744 -1.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2747 1.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3866 0.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4503 1.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4799 -1.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6815 2.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8424 2.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1226 -0.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 2.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3305 -1.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 3.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2441 -2.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0732 -2.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0937 2.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1395 -3.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 3.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 2.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1614 -3.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1701 4.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1101 -1.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8827 -3.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 4.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9761 -2.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1139 -1.1901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8935 -1.3558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5008 1.1653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3625 -1.7072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4312 -1.8792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0760 -1.4107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7607 1.6074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8440 0.8147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4514 1.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7700 0.6882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3218 0.0068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9519 0.8963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8147 1.7623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9487 1.6251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5232 -0.7467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8783 -1.2152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1955 1.8276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1122 2.6202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3031 2.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5834 -0.3935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 1.3414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0448 -2.4649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6717 3.9448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5345 4.8108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6685 4.6737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1101 -1.0733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4678 -4.3177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3434 -4.2718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2975 -3.3962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2467 4.8756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8265 -2.9497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1170 3.9616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9761 -2.8133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5130 -1.8833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 4.7063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7478 3.6383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 1 74 1 0 0 0 0 2 33 1 0 0 0 0 2 75 1 0 0 0 0 3 32 2 0 0 0 0 4 33 2 0 0 0 0 5 36 2 0 0 0 0 6 37 2 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 7 46 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 8 47 1 0 0 0 0 9 28 1 0 0 0 0 9 36 1 0 0 0 0 9 64 1 0 0 0 0 10 29 1 0 0 0 0 10 37 1 0 0 0 0 10 65 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 17 19 2 0 0 0 0 17 23 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 24 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 25 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 32 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 33 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 28 2 0 0 0 0 26 62 1 0 0 0 0 27 29 2 0 0 0 0 27 63 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 35 2 0 0 0 0 30 38 1 0 0 0 0 31 34 2 0 0 0 0 31 39 1 0 0 0 0 34 37 1 0 0 0 0 34 40 1 0 0 0 0 35 36 1 0 0 0 0 35 41 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 39 42 2 0 0 0 0 39 69 1 0 0 0 0 40 70 1 0 0 0 0 40 71 1 0 0 0 0 40 72 1 0 0 0 0 41 43 2 0 0 0 0 41 73 1 0 0 0 0 42 76 1 0 0 0 0 42 77 1 0 0 0 0 43 78 1 0 0 0 0 43 79 1 0 0 0 0 M END $$$$ DR1981 Hyodeoxycholic acid -OEChem-05042004172D 68 71 0 1 0 0 0 0 0999 V2000 6.1847 -3.7290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -2.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7640 3.9090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1212 2.2142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 -0.6597 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9288 0.3403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0628 -1.1597 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 -0.6597 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2868 -1.1666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 0.6450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2787 -2.2082 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 0.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 0.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 -0.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -2.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 -0.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.7290 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3599 -0.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -2.7579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1857 1.5956 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2945 -0.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -1.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -2.2154 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1642 1.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5179 2.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4749 2.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4534 2.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 -1.5049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -1.5790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 -0.2347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7148 0.7769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 -3.0581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 1.3152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 1.3152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 0.9229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 0.2326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -1.5313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -1.2737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -2.7816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -2.0857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.5744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 0.2550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7195 -3.0358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 -0.1358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 -0.1204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 1.3403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.9603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 1.3403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -3.2338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -3.2308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3783 2.1849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -0.1714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 0.4534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -0.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -0.5451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -1.2318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8686 -1.9023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1848 1.1821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7780 1.7144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9793 2.7539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1038 2.8013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0564 1.9258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7228 -4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4543 3.3720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8611 2.8396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3707 4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17 1 1 6 0 0 0 1 64 1 0 0 0 0 24 2 1 6 0 0 0 2 65 1 0 0 0 0 3 28 1 0 0 0 0 3 68 1 0 0 0 0 4 28 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 29 1 6 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 19 1 1 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 30 1 1 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 6 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 1 0 0 0 10 16 1 0 0 0 0 10 21 1 0 0 0 0 10 32 1 6 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 11 33 1 1 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 23 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 24 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 6 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 25 27 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 28 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 M END $$$$ DR1983 Tetramethylbutylphenol -OEChem-05042004292D 37 37 0 0 0 0 0 0 0999 V2000 3.0000 -3.0280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 2.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 3.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 1.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 2.5546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 1.8643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 0.9720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.5920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.9720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0420 2.4350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 3.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4220 3.5089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 3.6480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0560 3.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 3.0280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8291 1.2960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6760 1.0690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 1.9160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.2180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.2180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.8380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.8380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -3.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 37 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 12 14 2 0 0 0 0 12 34 1 0 0 0 0 13 15 2 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 M END $$$$ DR1984 Biphenol A -OEChem-05042004252D 33 34 0 0 0 0 0 0 0999 V2000 3.0000 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 32 1 0 0 0 0 2 17 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 10 1 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 12 1 0 0 0 0 8 24 1 0 0 0 0 9 13 1 0 0 0 0 9 25 1 0 0 0 0 10 14 2 0 0 0 0 10 26 1 0 0 0 0 11 15 2 0 0 0 0 11 27 1 0 0 0 0 12 16 2 0 0 0 0 12 28 1 0 0 0 0 13 17 2 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 M END $$$$ DR1985 N-nonylphenol -OEChem-05042003592D 40 40 0 0 0 0 0 0 0999 V2000 2.8660 -4.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.5473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.9276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.2373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 4.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.5473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.9527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 3.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 4.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 5.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 5.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -5.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 13 15 2 0 0 0 0 13 37 1 0 0 0 0 14 16 2 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 M END $$$$ DR1986 Daidzein -OEChem-05042004162D 29 31 0 0 0 0 0 0 0999 V2000 6.0682 -1.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -1.7568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 1.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4712 -1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -0.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 -0.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9353 1.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 8 2 0 0 0 0 3 15 1 0 0 0 0 3 28 1 0 0 0 0 4 19 1 0 0 0 0 4 29 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 20 1 0 0 0 0 11 16 2 0 0 0 0 11 21 1 0 0 0 0 12 15 2 0 0 0 0 12 22 1 0 0 0 0 13 17 1 0 0 0 0 13 23 1 0 0 0 0 14 18 2 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 16 25 1 0 0 0 0 17 19 2 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 M END $$$$ DR1988 Alpha-linolenic acid -OEChem-05042004162D 50 49 0 0 0 0 0 0 0999 V2000 2.5369 -1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 -2.7849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 -2.7849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 -1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 -1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 -1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 -1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 -2.7849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 -2.7849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -2.7849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -2.7849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 -1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 -1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9851 -0.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5866 -0.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6002 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6002 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5866 1.2977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9851 0.6074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9091 3.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2891 2.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 43 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 2 0 0 0 0 10 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 2 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 2 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 M END $$$$ DR1989 Eicosadienoic acid -OEChem-05042004242D 58 57 0 0 0 0 0 0 0999 V2000 2.5369 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 -3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 -3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 -3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 -3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9326 -3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7297 -3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5957 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7987 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5398 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1413 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4526 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8512 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3187 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7172 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6738 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2753 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4662 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7172 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3187 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3322 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3322 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5072 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8872 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 58 1 0 0 0 0 2 18 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 6 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 18 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 17 2 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 16 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 20 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 22 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 19 1 0 0 0 0 17 50 1 0 0 0 0 19 21 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 21 2 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 M END $$$$ DR1991 Icosapentum -OEChem-05042004122D 52 51 0 0 0 0 0 0 0999 V2000 2.8660 -1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -2.7849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -2.7849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -0.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -0.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 1.2977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 0.6074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.6074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.2977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 2.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 2.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 52 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 6 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 11 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 2 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 12 2 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 12 36 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 2 0 0 0 0 14 39 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 2 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 2 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 M END $$$$ DR1993 BML3-C01 -OEChem-05042004192D 60 59 0 0 0 0 0 0 0999 V2000 2.5369 -1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 -1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 -1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 -2.7849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 -2.7849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -2.7849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -2.7849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 -1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 -1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 0.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 0.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 1.6650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 1.6650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 0.6074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 1.2977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 0.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 0.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 1.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 0.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2531 -0.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8546 -0.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8546 1.2977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2531 0.6074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 60 1 0 0 0 0 2 16 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 6 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 9 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 12 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 11 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 16 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 13 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 14 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 15 2 0 0 0 0 12 43 1 0 0 0 0 13 18 2 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 17 1 0 0 0 0 15 48 1 0 0 0 0 17 20 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 19 21 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 23 2 0 0 0 0 20 54 1 0 0 0 0 21 24 2 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 M END $$$$ DR1994 Icosatrienoic acid -OEChem-05042004152D 56 55 0 0 0 0 0 0 0999 V2000 2.5369 2.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 3.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 3.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 3.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 3.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 3.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 3.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 -2.7849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 -2.7849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 -1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 -1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 -1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 -1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 -1.7274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 -2.4177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3810 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6210 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7206 1.2977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1191 0.6074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1191 -0.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7206 -0.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 56 1 0 0 0 0 2 16 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 6 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 13 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 16 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 15 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 17 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 2 0 0 0 0 13 43 1 0 0 0 0 14 18 1 0 0 0 0 14 45 1 0 0 0 0 15 19 2 0 0 0 0 15 44 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 21 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 20 22 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 22 2 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 M END $$$$ DR1995 Gamma-linolenic acid -OEChem-05042004162D 50 49 0 0 0 0 0 0 0999 V2000 2.5369 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 -2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 -2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 -1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 -1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3871 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9885 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9885 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3871 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 50 1 0 0 0 0 2 20 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 12 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 20 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 2 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 16 2 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 2 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 M END $$$$ DR1996 D-glucuronate -OEChem-05042004312D 23 23 0 1 0 0 0 0 0999 V2000 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 8 2 1 1 0 0 0 2 19 1 0 0 0 0 9 3 1 6 0 0 0 3 20 1 0 0 0 0 10 4 1 6 0 0 0 4 21 1 0 0 0 0 5 12 1 0 0 0 0 5 22 1 0 0 0 0 6 13 1 0 0 0 0 6 23 1 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 1 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 M END $$$$ DR1997 Dl-glyceraldehyde -OEChem-05042004282D 12 11 0 1 0 0 0 0 0999 V2000 3.7320 -0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0950 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 1.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 M END $$$$ DR1998 BRN-0471734 -OEChem-05042003542D 17 17 0 0 0 0 0 0 0999 V2000 3.7320 2.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 17 1 0 0 0 0 2 10 2 0 0 0 0 3 11 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 11 16 1 0 0 0 0 M END $$$$ DR2000 Acenaphthenol -OEChem-05042004012D 23 25 0 1 0 0 0 0 0999 V2000 4.8714 1.6097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3009 0.7884 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3073 0.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -2.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9168 0.7169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4010 1.4208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7121 0.9814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -0.3259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.3031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.7559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -2.7906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -1.9459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.9688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6073 2.1706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 14 1 0 0 0 0 3 6 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 10 12 2 0 0 0 0 10 19 1 0 0 0 0 11 13 2 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 M END $$$$ DR2001 Indan-1-ol -OEChem-05042004012D 20 21 0 1 0 0 0 0 0999 V2000 4.9889 1.3137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.3632 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2619 -0.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2908 0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7227 -0.8563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7227 -0.0268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 -1.8132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2156 -1.5555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.2516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5956 1.4416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 M END $$$$ DR2002 Pyrene-1-aldehyde -OEChem-05042004012D 28 31 0 0 0 0 0 0 0999 V2000 2.5272 2.9922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2716 0.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2716 -0.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4056 0.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1655 0.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4056 -1.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1655 -1.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4043 1.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5396 0.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5396 -0.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0716 0.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0716 -1.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1277 1.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4043 -2.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1277 -2.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2564 2.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2564 -2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5346 1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0026 0.3169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0026 -1.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6074 0.3398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6074 -1.3259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6545 1.8596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8651 -2.7908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6545 -2.8457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2442 2.6260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2442 -3.6121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 14 2 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 12 2 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 16 2 0 0 0 0 13 23 1 0 0 0 0 14 17 1 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 M END $$$$ DR2003 Hydroxymethylpyrene -OEChem-05042003512D 30 33 0 0 0 0 0 0 0999 V2000 2.5392 2.8392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2836 -0.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2836 -1.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4176 0.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1775 0.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4176 -1.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1775 -1.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4163 1.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5515 -0.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5515 -1.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0836 -0.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1397 1.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0836 -1.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2684 1.8531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4163 -2.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1397 -2.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5466 1.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2684 -3.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0146 0.1639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0146 -1.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6193 0.1868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6665 1.7066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6193 -1.4790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2562 2.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8771 -2.9438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6665 -2.9987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9353 1.9424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3389 1.2550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2562 -3.7651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.1452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 15 2 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 14 2 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 18 1 0 0 0 0 15 25 1 0 0 0 0 16 18 2 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 M END $$$$ DR2004 Heptyl carbinol -OEChem-05042004312D 27 26 0 0 0 0 0 0 0999 V2000 8.9282 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 M END $$$$ DR2005 BRN-2330710 -OEChem-05042003562D 30 33 0 0 0 0 0 0 0999 V2000 4.5531 2.9476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -2.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8648 0.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5882 0.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7168 1.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5882 -3.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8648 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7168 -3.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6971 2.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3256 1.2294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1149 1.2843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.2583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 -0.2354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 -1.9012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1149 -3.4210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3256 -3.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7046 -4.1873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4736 3.0090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0888 2.3110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5409 3.5675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 9 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 14 1 0 0 0 0 7 16 2 0 0 0 0 8 10 2 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 10 18 1 0 0 0 0 11 14 2 0 0 0 0 11 21 1 0 0 0 0 12 13 2 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 M END $$$$ DR2006 Pyrenemethanol -OEChem-05042004212D 30 33 0 0 0 0 0 0 0999 V2000 2.5369 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8950 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8950 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1338 1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1338 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8572 2.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8572 -2.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9858 2.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9858 -2.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3368 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3368 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5946 2.2977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5946 -2.2977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3839 2.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3839 -2.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9736 3.1190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9736 -3.1190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 12 2 0 0 0 0 5 9 1 0 0 0 0 5 13 2 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 8 16 1 0 0 0 0 9 19 1 0 0 0 0 10 11 2 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 17 1 0 0 0 0 12 22 1 0 0 0 0 13 18 1 0 0 0 0 13 23 1 0 0 0 0 14 17 2 0 0 0 0 14 24 1 0 0 0 0 15 18 2 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 M END $$$$ DR2007 Acetaldehyde -OEChem-05042003592D 7 6 0 0 0 0 0 0 0999 V2000 3.7320 0.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 M END $$$$ DR2008 Octanal -OEChem-05042004132D 25 24 0 0 0 0 0 0 0999 V2000 2.0000 -0.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -1.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -0.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 M END $$$$ DR2009 Deoxy-UMP -OEChem-05042004242D 33 34 0 1 0 0 0 0 0999 V2000 6.3745 -3.1217 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.5134 -0.6571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6166 -2.4172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7867 -2.3126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4364 0.9307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9623 -3.9307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1835 -2.5339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5655 -3.7094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7044 3.9307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7044 0.9307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5704 2.4307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2044 -1.6082 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2044 -1.6082 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8954 -0.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7044 -0.0693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7922 -2.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5704 1.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8384 1.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8384 2.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7044 2.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5920 -1.5112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8168 -1.5112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5854 -0.1202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3290 -0.9093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2568 0.2122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2349 -2.6890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 -3.0132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3014 1.1207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1074 2.7407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3014 2.7407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5789 -3.8659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1187 -1.9173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 12 3 1 1 0 0 0 3 28 1 0 0 0 0 4 16 1 0 0 0 0 5 17 2 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 9 20 2 0 0 0 0 15 10 1 6 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 13 16 1 6 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 18 19 2 0 0 0 0 18 29 1 0 0 0 0 19 20 1 0 0 0 0 19 31 1 0 0 0 0 M END $$$$ DR2010 Deamido-NAD -OEChem-05042003582D 71 75 0 1 0 0 0 0 0999 V2000 8.4752 2.2226 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 10.1980 2.4007 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 5.9405 0.4582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0400 1.1919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 2.7204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4026 0.9626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8069 3.6633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4211 2.2047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 1.6362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1109 1.9924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2852 2.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0615 1.4126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6063 3.3135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 3.0326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7897 1.4878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5268 -3.2453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0283 -2.3767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.7997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5328 0.2188 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6783 -2.4092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 1.7688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4026 0.9608 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9422 1.4582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9889 0.1508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7006 2.6689 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.4426 1.9985 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8337 2.1704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.0343 1.0857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7523 2.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9209 2.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0313 -0.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5328 0.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5298 -1.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0313 -0.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5298 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0283 -2.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 2.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 1.5137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 1.1757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -0.2884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1812 3.0075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6041 2.5971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3512 1.7811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6535 1.1171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 2.5580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 2.4760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2685 3.0922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4757 3.0102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 3.1804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3737 3.9145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6137 2.7940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.6045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4113 -0.6453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8437 0.7535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6513 -0.6509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8389 -2.0525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.7945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8084 0.8466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2428 3.8157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.9145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.9145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2159 -3.7817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 14 2 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 2 15 2 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 24 5 1 6 0 0 0 5 57 1 0 0 0 0 25 6 1 6 0 0 0 6 58 1 0 0 0 0 28 7 1 1 0 0 0 7 59 1 0 0 0 0 29 8 1 1 0 0 0 8 60 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 12 67 1 0 0 0 0 13 68 1 0 0 0 0 16 44 1 0 0 0 0 16 71 1 0 0 0 0 17 44 2 0 0 0 0 27 18 1 1 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 31 19 1 6 0 0 0 19 36 1 0 0 0 0 19 37 2 0 0 0 0 20 35 2 0 0 0 0 20 38 1 0 0 0 0 21 34 2 0 0 0 0 21 43 1 0 0 0 0 22 41 1 0 0 0 0 22 43 2 0 0 0 0 23 41 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 45 1 0 0 0 0 25 27 1 0 0 0 0 25 46 1 0 0 0 0 26 32 1 1 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 49 1 0 0 0 0 29 31 1 0 0 0 0 29 50 1 0 0 0 0 30 33 1 6 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 38 1 0 0 0 0 35 61 1 0 0 0 0 36 39 2 0 0 0 0 36 62 1 0 0 0 0 37 40 1 0 0 0 0 37 63 1 0 0 0 0 38 41 2 0 0 0 0 39 42 1 0 0 0 0 39 44 1 0 0 0 0 40 42 2 0 0 0 0 40 64 1 0 0 0 0 42 65 1 0 0 0 0 43 66 1 0 0 0 0 M CHG 1 19 1 M END $$$$ DR2011 Coumaranone -OEChem-05042004012D 16 17 0 0 0 0 0 0 0999 V2000 4.6783 -1.1824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.3776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7227 -0.7924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7227 0.0371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 M END $$$$ DR2012 Dihydrocoumarin -OEChem-05042004252D 19 20 0 0 0 0 0 0 0999 V2000 4.6660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0646 1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2675 1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1426 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7441 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 7 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 9 2 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 M END $$$$ DR2013 Gamma-butyrolactone -OEChem-05042004282D 12 12 0 0 0 0 0 0 0999 V2000 2.8090 -0.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.4907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -0.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 1.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 0.8983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 0.8983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 1.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 0.0705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 M END $$$$ DR2014 Gamma-thiobutyrolactone -OEChem-05042003562D 12 12 0 0 0 0 0 0 0999 V2000 2.8090 -0.7694 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.4907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -0.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 1.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 0.8983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 0.8983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 1.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 0.0705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 M END $$$$ DR2015 Homogentisic acid -OEChem-05042004282D 17 18 0 0 0 0 0 0 0999 V2000 6.0812 -0.8047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6648 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6648 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6186 1.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8302 1.3716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 10 1 0 0 0 0 2 17 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 11 16 1 0 0 0 0 M END $$$$ DR2016 RTR-003632 -OEChem-05042004052D 18 18 0 0 0 0 0 0 0999 V2000 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 2 9 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 M END $$$$ DR2017 Sapropterin -OEChem-05042003552D 32 33 0 1 0 0 0 0 0999 V2000 4.2690 -1.6671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.6671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7494 -1.7017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7610 1.3676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 -0.1879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5312 1.3571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -0.6671 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 0.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.1671 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8671 -0.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7610 -0.7017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 0.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8711 0.2579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -0.9771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9230 1.4155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5244 0.7253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.2871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.7871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.9529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0230 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.4529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.9771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2028 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5288 1.9771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 1.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 1 0 0 0 1 28 1 0 0 0 0 12 2 1 1 0 0 0 2 29 1 0 0 0 0 3 16 2 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 4 22 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 24 1 0 0 0 0 6 14 1 0 0 0 0 6 17 2 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 30 1 0 0 0 0 8 17 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 6 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 M END $$$$ DR2018 Tetrahydrobiopterin -OEChem-05042003552D 32 33 0 1 0 0 0 0 0999 V2000 4.2690 -1.6671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.6671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7494 -1.7017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7610 1.3676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 -0.1879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5312 1.3571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1671 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2690 -0.6671 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1350 0.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.1671 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8671 -0.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7610 -0.7017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 0.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.1429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -0.9771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9230 1.4155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5244 0.7253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.2871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.7871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.9529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0230 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.4529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.9771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2028 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5288 1.9771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 1.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 28 1 0 0 0 0 2 12 1 0 0 0 0 2 29 1 0 0 0 0 3 16 2 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 4 22 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 24 1 0 0 0 0 6 14 1 0 0 0 0 6 17 2 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 30 1 0 0 0 0 8 17 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 M END $$$$ DR2022 Dehydrocorticosterone -OEChem-05042004172D 53 56 0 1 0 0 0 0 0999 V2000 4.7950 0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9821 2.2787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9391 2.6912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -0.7208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3931 0.2792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5271 -1.2208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -0.7208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 0.5839 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7510 -1.2277 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 -1.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 -0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -2.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -2.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 -0.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6500 1.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -1.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -2.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6285 1.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.5661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -1.6402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 -0.2958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9018 1.0232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.5925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -1.3348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.2541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.2541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.6356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.1939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -2.8427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -2.1468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.2792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.8992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.2792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -3.2661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -3.2630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 -0.1969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 -0.1816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 -0.2325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 -0.2229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -0.6063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -1.2929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.4390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6490 1.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2423 1.6533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5458 2.8190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 21 2 0 0 0 0 3 24 2 0 0 0 0 4 25 1 0 0 0 0 4 53 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 26 1 6 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 1 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 27 1 1 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 28 1 6 0 0 0 9 13 1 0 0 0 0 9 21 1 1 0 0 0 9 29 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 1 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 18 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 22 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 25 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 M END $$$$ DR2023 ZX-AP000068 -OEChem-05042003552D 13 12 0 1 0 0 0 0 0999 V2000 4.2690 -1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4030 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 3 7 2 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 M END $$$$ DR2024 NSC-39851 -OEChem-05042004292D 11 10 0 0 0 0 0 0 0999 V2000 3.4030 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 2 11 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 M END $$$$ DR2025 Glycine -OEChem-05042004282D 10 9 0 0 0 0 0 0 0999 V2000 2.5369 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 M END $$$$ DR2026 Cotinine -OEChem-05042004292D 25 26 0 1 0 0 0 0 0999 V2000 3.9538 2.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 0.9139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3261 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0570 0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 0.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4184 0.0446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4906 1.1660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7470 0.3769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4308 2.4815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7596 1.9938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4345 0.0152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2158 0.4132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8177 1.1945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 3 11 1 0 0 0 0 3 13 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 6 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 12 2 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 M END $$$$ DR2028 Propandiamine -OEChem-05042004092D 15 14 0 0 0 0 0 0 0999 V2000 2.5369 0.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 5 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 M END $$$$ DR2029 Diethylenetriamine -OEChem-05042004292D 20 19 0 0 0 0 0 0 0999 V2000 5.1350 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 2 6 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 7 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 M END $$$$ DR2030 Ethylenediamine -OEChem-05042004062D 12 11 0 0 0 0 0 0 0999 V2000 5.1350 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 M END $$$$ DR2031 NSC-63853 -OEChem-05042004302D 56 59 0 1 0 0 0 0 0999 V2000 8.5677 1.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5823 2.4920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -2.4462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 0.6062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 -0.3938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 -0.8938 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 -0.3938 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2868 -0.9007 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 0.9109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0628 1.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 0.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 -0.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 0.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -1.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 -1.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -0.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 0.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6851 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -2.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -0.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -1.9495 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5979 1.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 -1.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -1.3131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 0.0312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 1.5811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 1.5811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 1.1888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 0.4985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -1.2655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -1.0078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.3086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 0.5209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -2.5157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -1.8198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 1.6062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 2.2262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 1.6062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 0.1301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 0.1455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1832 -3.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 0.0945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 0.7193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 0.1041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -2.9680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -2.9649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -0.2792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -0.9659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 -2.5695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9833 2.3225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3448 0.5230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1639 0.8358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8511 1.6549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 6 0 0 0 1 52 1 0 0 0 0 2 20 2 0 0 0 0 23 3 1 1 0 0 0 3 56 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 1 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 25 1 6 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 26 1 1 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 6 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 1 0 0 0 9 13 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 18 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 18 2 0 0 0 0 15 21 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 22 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 24 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 M END $$$$ DR2032 All-trans-retinal -OEChem-05042004242D 49 49 0 0 0 0 0 0 0999 V2000 8.1962 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -5.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -5.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 -2.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -1.8470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -2.6940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5560 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7932 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 2 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 M END $$$$ DR2033 Decanal -OEChem-05042004292D 31 30 0 0 0 0 0 0 0999 V2000 2.0000 0.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 0.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 1.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 M END $$$$ DR2034 SC-47945 -OEChem-05042003542D 19 19 0 0 0 0 0 0 0999 V2000 4.2690 2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 -1.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 -0.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 18 1 0 0 0 0 2 9 1 0 0 0 0 2 19 1 0 0 0 0 3 11 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 10 2 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 M END $$$$ DR2035 Dehydroascorbate -OEChem-05042004102D 18 18 0 1 0 0 0 0 0999 V2000 5.0929 -0.3665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 0.5814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1738 -1.3749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0051 1.9814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1807 1.9814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8530 -0.0877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2839 0.2213 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3328 -0.0877 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5929 1.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1249 -1.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5929 1.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9019 0.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1509 -0.6183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4617 0.5187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2112 -1.6798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7445 -1.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0449 -1.9814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 8 2 1 6 0 0 0 2 17 1 0 0 0 0 3 10 1 0 0 0 0 3 18 1 0 0 0 0 4 9 2 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 1 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 M END $$$$ DR2036 ANW-43980 -OEChem-05042003542D 37 36 0 1 0 0 0 0 0999 V2000 7.7331 -1.3450 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.1550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 0.6550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -0.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -0.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8112 -1.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2097 -0.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5957 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7987 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4662 0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 35 1 0 0 0 0 2 15 2 0 0 0 0 3 17 2 0 0 0 0 4 18 1 0 0 0 0 4 36 1 0 0 0 0 5 18 2 0 0 0 0 6 20 1 0 0 0 0 6 37 1 0 0 0 0 7 20 2 0 0 0 0 13 8 1 6 0 0 0 8 15 1 0 0 0 0 8 27 1 0 0 0 0 14 9 1 1 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 25 1 0 0 0 0 14 18 1 0 0 0 0 14 26 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 M END $$$$ DR2037 Acetyl-CoA -OEChem-05042004112D 89 91 0 1 0 0 0 0 0999 V2000 21.4481 2.6208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3548 3.0224 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.4752 1.7827 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 10.1980 1.9607 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 5.9405 0.0182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 2.2805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4026 0.5226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 1.1963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0252 3.7644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 3.6929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2852 2.3690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1109 1.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0968 2.3520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8494 0.3275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0615 0.9726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 2.5927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6063 2.8736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4538 2.9032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7897 1.0479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8996 3.2594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4638 1.2178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.2397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.8492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4695 1.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9152 1.8564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 1.3289 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4026 0.5209 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9422 1.0182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9889 -0.2892 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7523 1.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -2.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8337 1.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7466 1.3222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9209 2.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2421 2.6433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4254 0.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5566 1.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2795 2.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1923 1.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0024 2.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7252 2.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6381 2.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3610 2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1710 2.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 1.7665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 1.0738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 0.7358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -0.7283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 2.1180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 2.0360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 1.0601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -2.0444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2444 0.9586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2685 2.6522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4757 2.5702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8080 2.3902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4952 3.2093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6761 2.8965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8595 1.0708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1723 0.2517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9914 0.5645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8346 4.3544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0228 3.5023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4154 0.0743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8084 0.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.3544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.3544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5332 0.8835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6271 2.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8342 2.5181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2428 3.3758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8447 1.1649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6376 1.2468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9789 1.2396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0728 2.9562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2800 2.8742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2905 1.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0833 1.6030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5345 2.2967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.6732 3.1624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.8074 3.3011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 13 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 15 1 0 0 0 0 3 16 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 17 1 0 0 0 0 4 19 2 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 29 6 1 6 0 0 0 30 7 1 6 0 0 0 7 58 1 0 0 0 0 8 33 1 0 0 0 0 9 69 1 0 0 0 0 10 70 1 0 0 0 0 12 39 1 0 0 0 0 38 14 1 6 0 0 0 14 72 1 0 0 0 0 15 73 1 0 0 0 0 17 79 1 0 0 0 0 18 43 2 0 0 0 0 20 47 2 0 0 0 0 21 50 2 0 0 0 0 32 22 1 1 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 35 2 0 0 0 0 23 36 1 0 0 0 0 24 34 2 0 0 0 0 24 44 1 0 0 0 0 25 42 1 0 0 0 0 25 44 2 0 0 0 0 26 42 1 0 0 0 0 26 74 1 0 0 0 0 26 75 1 0 0 0 0 27 43 1 0 0 0 0 27 45 1 0 0 0 0 27 76 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 82 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 52 1 0 0 0 0 30 32 1 0 0 0 0 30 53 1 0 0 0 0 31 33 1 1 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 34 36 1 0 0 0 0 35 59 1 0 0 0 0 36 42 2 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 37 41 1 0 0 0 0 38 43 1 0 0 0 0 38 60 1 0 0 0 0 39 61 1 0 0 0 0 39 62 1 0 0 0 0 40 63 1 0 0 0 0 40 64 1 0 0 0 0 40 65 1 0 0 0 0 41 66 1 0 0 0 0 41 67 1 0 0 0 0 41 68 1 0 0 0 0 44 71 1 0 0 0 0 45 46 1 0 0 0 0 45 77 1 0 0 0 0 45 78 1 0 0 0 0 46 47 1 0 0 0 0 46 80 1 0 0 0 0 46 81 1 0 0 0 0 48 49 1 0 0 0 0 48 83 1 0 0 0 0 48 84 1 0 0 0 0 49 85 1 0 0 0 0 49 86 1 0 0 0 0 50 51 1 0 0 0 0 51 87 1 0 0 0 0 51 88 1 0 0 0 0 51 89 1 0 0 0 0 M END $$$$ DR2038 Aminophenol -OEChem-05042004212D 15 15 0 0 0 0 0 0 0999 V2000 2.5369 0.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 M END $$$$ DR2039 Myrisglycerol-phosphate -OEChem-05042004312D 60 59 0 1 0 0 0 0 0999 V2000 3.4030 -0.4050 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.4610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -1.2710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9914 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8574 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3967 -0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1938 -0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0598 0.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2628 0.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3278 0.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5307 0.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1288 -0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9258 -0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6647 -0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4617 -0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7919 0.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9948 0.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5957 0.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7987 0.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8608 -0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6579 -0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5239 0.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7269 0.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9326 -0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7297 -0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5929 -0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3899 -0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 0.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 0.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1674 -0.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3944 0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5474 0.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 -0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 -0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2130 0.9980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 22 2 0 0 0 0 24 4 1 6 0 0 0 4 58 1 0 0 0 0 5 25 1 0 0 0 0 6 59 1 0 0 0 0 7 60 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 M END $$$$ DR2042 Methylamine -OEChem-05042004232D 7 6 0 0 0 0 0 0 0999 V2000 2.5369 0.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 0.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9399 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 1.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 M END $$$$ DR2043 LS-103895 -OEChem-05042004202D 21 21 0 0 0 0 0 0 0999 V2000 2.8660 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 21 1 0 0 0 0 2 5 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 7 9 2 0 0 0 0 7 16 1 0 0 0 0 8 10 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 M END $$$$ DR2045 Dichloroindophenol -OEChem-05042003562D 24 25 0 0 0 0 0 0 0999 V2000 7.1962 1.8450 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8450 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 10 1 0 0 0 0 3 24 1 0 0 0 0 4 17 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 11 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 13 15 2 0 0 0 0 13 20 1 0 0 0 0 14 16 2 0 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 M END $$$$ DR2046 Ferricyanide -OEChem-05042004102D 13 6 0 0 0 0 0 0 0999 V2000 3.7320 0.0000 0.0000 Fe 0 1 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 2 8 3 0 0 0 0 3 9 3 0 0 0 0 4 10 3 0 0 0 0 5 11 3 0 0 0 0 6 12 3 0 0 0 0 7 13 3 0 0 0 0 M CHG 7 1 3 8 -1 9 -1 10 -1 11 -1 12 -1 13 -1 M END $$$$ DR2047 C-46053 -OEChem-05042004112D 40 39 0 1 0 0 0 0 0999 V2000 9.4651 -2.1085 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9651 -2.9745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.6085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.6085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.6085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9651 -1.2425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.1085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.6085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 2.8915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.8915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.1085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.8915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.6085 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 -1.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1085 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4651 -0.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.0115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9885 -1.5009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3871 -2.1911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 0.3664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 0.3664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -1.0835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -1.0835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 0.2015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 1.2015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5432 0.8089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9417 1.4991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2751 -3.5115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.5115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 15 1 0 0 0 0 2 38 1 0 0 0 0 3 18 2 0 0 0 0 4 20 2 0 0 0 0 7 21 1 0 0 0 0 7 39 1 0 0 0 0 8 21 2 0 0 0 0 9 23 1 0 0 0 0 9 40 1 0 0 0 0 10 23 2 0 0 0 0 14 11 1 6 0 0 0 11 18 1 0 0 0 0 11 31 1 0 0 0 0 12 20 1 0 0 0 0 12 22 1 0 0 0 0 12 33 1 0 0 0 0 19 13 1 1 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 19 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 19 21 1 0 0 0 0 19 32 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 M END $$$$ DR2048 Leukotriene C4 -OEChem-05042004152D 90 89 0 1 0 0 0 0 0999 V2000 7.7331 3.3450 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 6.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 5.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 3.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 5.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 3.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 4.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 6.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.8450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 2.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.8450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 3.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 5.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 5.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3312 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -5.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 5.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -5.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 4.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -6.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 4.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9885 0.9527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3871 0.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0757 0.2373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6772 0.9276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 5.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8112 3.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2097 3.9527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8546 -0.5473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2531 -1.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 2.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 5.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 5.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 5.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 4.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2097 -4.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8112 -3.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9885 -5.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3871 -5.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5957 5.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7987 5.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 -3.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 -3.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0757 -5.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6772 -5.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 6.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 6.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 -2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8451 -6.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -7.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0851 -6.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 -2.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 -2.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4662 5.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 14 2 1 1 0 0 0 2 57 1 0 0 0 0 3 22 2 0 0 0 0 4 24 2 0 0 0 0 5 28 1 0 0 0 0 5 78 1 0 0 0 0 6 28 2 0 0 0 0 7 35 1 0 0 0 0 7 89 1 0 0 0 0 8 35 2 0 0 0 0 9 39 1 0 0 0 0 9 90 1 0 0 0 0 10 39 2 0 0 0 0 18 11 1 6 0 0 0 11 24 1 0 0 0 0 11 56 1 0 0 0 0 12 22 1 0 0 0 0 12 32 1 0 0 0 0 12 64 1 0 0 0 0 27 13 1 1 0 0 0 13 76 1 0 0 0 0 13 77 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 44 1 0 0 0 0 15 21 1 1 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 20 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 28 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 26 2 0 0 0 0 21 55 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 25 27 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 31 1 0 0 0 0 26 62 1 0 0 0 0 27 35 1 0 0 0 0 27 63 1 0 0 0 0 29 30 1 0 0 0 0 29 33 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 34 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 36 2 0 0 0 0 31 69 1 0 0 0 0 32 39 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 37 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 38 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 36 42 1 0 0 0 0 36 79 1 0 0 0 0 37 40 2 0 0 0 0 37 80 1 0 0 0 0 38 81 1 0 0 0 0 38 82 1 0 0 0 0 38 83 1 0 0 0 0 40 41 1 0 0 0 0 40 84 1 0 0 0 0 41 43 1 0 0 0 0 41 85 1 0 0 0 0 41 86 1 0 0 0 0 42 43 2 0 0 0 0 42 87 1 0 0 0 0 43 88 1 0 0 0 0 M END $$$$ DR2049 Glutathiol -OEChem-05042004252D 72 71 0 1 0 0 0 0 0999 V2000 7.7331 2.4050 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4050 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 5.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 4.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -5.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -5.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 4.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 2.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.9050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 5.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.9050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 -0.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.4050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4651 -3.5950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -4.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 4.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9885 -2.9873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3871 -3.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 4.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 4.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2097 -2.2027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8112 -1.5124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8112 2.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2097 3.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6550 1.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2565 0.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 4.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -0.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 5.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 5.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 -3.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5957 4.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7987 4.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -1.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -1.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -5.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4662 4.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 3 31 2 0 0 0 0 4 32 2 0 0 0 0 5 33 2 0 0 0 0 6 34 2 0 0 0 0 7 35 1 0 0 0 0 7 69 1 0 0 0 0 8 36 1 0 0 0 0 8 70 1 0 0 0 0 9 35 2 0 0 0 0 10 36 2 0 0 0 0 11 39 1 0 0 0 0 11 71 1 0 0 0 0 12 40 1 0 0 0 0 12 72 1 0 0 0 0 13 39 2 0 0 0 0 14 40 2 0 0 0 0 21 15 1 6 0 0 0 15 31 1 0 0 0 0 15 57 1 0 0 0 0 22 16 1 6 0 0 0 16 32 1 0 0 0 0 16 58 1 0 0 0 0 17 33 1 0 0 0 0 17 37 1 0 0 0 0 17 59 1 0 0 0 0 18 34 1 0 0 0 0 18 38 1 0 0 0 0 18 60 1 0 0 0 0 29 19 1 1 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 30 20 1 6 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 21 27 1 0 0 0 0 21 33 1 0 0 0 0 21 41 1 0 0 0 0 22 28 1 0 0 0 0 22 34 1 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 23 29 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 26 1 0 0 0 0 24 30 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 31 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 32 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 35 1 0 0 0 0 29 55 1 0 0 0 0 30 36 1 0 0 0 0 30 56 1 0 0 0 0 37 39 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 38 40 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 M END $$$$ DR2051 Glutathione ester -OEChem-05042003532D 40 39 0 1 0 0 0 0 0999 V2000 7.7331 -1.1550 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -0.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -0.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 1.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 1.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 1.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8112 -1.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2097 -0.5473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5957 1.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7987 1.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1131 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3531 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4662 0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 20 1 0 0 0 0 2 15 2 0 0 0 0 3 17 2 0 0 0 0 4 18 1 0 0 0 0 4 39 1 0 0 0 0 5 18 2 0 0 0 0 6 21 1 0 0 0 0 6 40 1 0 0 0 0 7 21 2 0 0 0 0 11 8 1 6 0 0 0 8 15 1 0 0 0 0 8 28 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 9 31 1 0 0 0 0 14 10 1 1 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 18 1 0 0 0 0 14 27 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 M END $$$$ DR2052 Adenosine-c-phosphate -OEChem-05042004222D 34 37 0 1 0 0 0 0 0999 V2000 3.3100 -0.2255 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 5.9883 -1.5303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 0.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 -1.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2989 1.0297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 0.6405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5719 -0.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1017 -1.2255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9493 1.0577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6441 1.4149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8008 0.1257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0420 -0.2255 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0420 -1.2255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9883 0.0792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5719 -0.7255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1760 -1.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1555 0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1555 -1.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1060 -0.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8503 0.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6936 1.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1320 0.6197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1320 -2.0708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6008 0.1754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8536 -1.2778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7775 -2.2005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5746 -2.2005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8849 1.4912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9629 -2.1196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5657 2.3322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2623 0.5398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9287 -0.4810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 13 1 0 0 0 0 4 17 1 0 0 0 0 15 5 1 1 0 0 0 5 29 1 0 0 0 0 6 31 1 0 0 0 0 16 8 1 6 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 19 2 0 0 0 0 9 20 1 0 0 0 0 10 18 2 0 0 0 0 10 22 1 0 0 0 0 11 21 1 0 0 0 0 11 22 2 0 0 0 0 12 21 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 6 0 0 0 14 17 1 0 0 0 0 14 24 1 1 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 18 20 1 0 0 0 0 19 30 1 0 0 0 0 20 21 2 0 0 0 0 22 32 1 0 0 0 0 M END $$$$ DR2053 Mevalonate -OEChem-05042004172D 21 20 0 1 0 0 0 0 0999 V2000 4.6350 0.6645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.7015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.2985 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.8671 -1.2015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -0.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 -1.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -1.1764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -1.1764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 0.7735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 0.7735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.3775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9450 -1.6044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1720 -0.7575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 0.2735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 0.2735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9450 1.2015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 6 0 0 0 1 20 1 0 0 0 0 2 9 1 0 0 0 0 2 21 1 0 0 0 0 3 10 1 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 M CHG 1 3 -1 M END $$$$ DR2054 Pantothenate -OEChem-05042004252D 32 31 0 1 0 0 0 0 0999 V2000 5.1350 1.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 0.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -1.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3059 0.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4590 0.9980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 0.1510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -1.5810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0790 -1.8080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3059 -0.9610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 -0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 -0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 0.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 0.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 -0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 1 0 0 0 1 26 1 0 0 0 0 2 9 1 0 0 0 0 2 29 1 0 0 0 0 3 12 2 0 0 0 0 4 15 1 0 0 0 0 4 32 1 0 0 0 0 5 15 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 M END $$$$ DR2055 Lactate -OEChem-05042003522D 12 11 0 1 0 0 0 0 0999 V2000 2.5369 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0230 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 6 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 M END $$$$ DR2056 Malate -OEChem-05042004002D 15 14 0 1 0 0 0 0 0999 V2000 5.1350 -1.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 1 0 0 0 1 13 1 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 3 9 1 0 0 0 0 3 15 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 M END $$$$ DR2057 Inositol-trisphosphate -OEChem-05042004102D 39 39 0 1 0 0 0 0 0999 V2000 6.8671 2.3450 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.3450 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.1550 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 3.2110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 1.2110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 -2.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 1.4790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -0.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7331 -2.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 0.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 -0.6550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 0.3450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -0.6550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 -1.1550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5380 1.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7471 3.2110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2830 1.2110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0431 -2.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 16 2 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 2 17 2 0 0 0 0 3 6 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 18 2 0 0 0 0 19 4 1 6 0 0 0 20 5 1 1 0 0 0 21 6 1 6 0 0 0 22 7 1 1 0 0 0 7 31 1 0 0 0 0 23 8 1 6 0 0 0 8 32 1 0 0 0 0 24 9 1 6 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 25 1 0 0 0 0 20 23 1 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 24 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 M END $$$$ DR2058 Hexylacrolein -OEChem-05042004172D 26 25 0 0 0 0 0 0 0999 V2000 9.7942 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 2 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 M END $$$$ DR2059 Oxoglutarate -OEChem-05042004152D 16 15 0 0 0 0 0 0 0999 V2000 2.5369 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 8 2 0 0 0 0 3 9 2 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 5 10 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 M END $$$$ DR2060 Acetyl ethylene -OEChem-05042004252D 11 10 0 0 0 0 0 0 0999 V2000 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 M END $$$$ DR2061 J-009747 -OEChem-05042004172D 18 17 0 1 0 0 0 0 0999 V2000 2.5369 0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.1900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4030 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 -1.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 -0.7023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 -0.7731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 -1.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 16 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 M END $$$$ DR2062 Hydroxy-2-nonenal -OEChem-05042004172D 27 26 0 1 0 0 0 0 0999 V2000 5.4641 -0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0950 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.9282 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 0.0581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 1.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 25 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 10 2 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 M END $$$$ DR2063 Nitrocatechol sulfate -OEChem-05042003582D 20 20 0 0 0 0 0 0 0999 V2000 5.1350 1.6900 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 2.5560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 0.8240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8100 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.8671 -1.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8100 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2690 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 2 10 1 0 0 0 0 3 13 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 M CHG 2 7 -1 9 1 M END $$$$ DR2064 Nitrophenylphosphate -OEChem-05042004082D 20 20 0 0 0 0 0 0 0999 V2000 3.7320 1.9400 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 2.8060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 1.0740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0600 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7320 -3.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5600 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6120 2.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 9 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 M CHG 2 6 -1 8 1 M END $$$$ DR2065 P-nitrophenyl -OEChem-05042003582D 36 37 0 1 0 0 0 0 0999 V2000 4.2690 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.9050 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.1350 3.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.4050 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -2.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -2.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -1.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -1.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5369 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -0.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 -1.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 14 2 1 1 0 0 0 2 16 1 0 0 0 0 10 3 1 1 0 0 0 3 29 1 0 0 0 0 11 4 1 6 0 0 0 4 30 1 0 0 0 0 12 5 1 1 0 0 0 5 31 1 0 0 0 0 6 15 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 1 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 M CHG 2 7 -1 9 1 M END $$$$ DR2066 Methylthioadenosine -OEChem-05042004102D 35 37 0 1 0 0 0 0 0999 V2000 7.6651 2.0032 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9405 0.8252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4026 1.3296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 3.0874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.4327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.0422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4026 1.3278 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9917 2.1358 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9889 0.5178 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9422 1.8252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7523 2.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4752 2.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 1.8807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 2.5735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 0.0786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 2.9250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 2.8430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 1.8670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 3.5474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.2374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8387 2.0874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9774 2.9532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1116 3.0918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.5474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 19 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 10 3 1 6 0 0 0 3 27 1 0 0 0 0 11 4 1 6 0 0 0 4 28 1 0 0 0 0 12 5 1 1 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 16 2 0 0 0 0 6 17 1 0 0 0 0 7 15 2 0 0 0 0 7 20 1 0 0 0 0 8 18 1 0 0 0 0 8 20 2 0 0 0 0 9 18 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 1 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 16 29 1 0 0 0 0 17 18 2 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 M END $$$$ DR2068 Adenylylsulfate -OEChem-05042003512D 41 43 0 1 0 0 0 0 0999 V2000 10.1980 2.7012 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4752 2.5231 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 5.9405 0.7586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4026 1.2630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 3.0209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 1.9367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2852 3.1095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0615 1.7130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 3.3331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1109 2.2928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6063 3.6140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7897 1.7883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.4993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.1087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4026 1.2613 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9917 2.0693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9889 0.4513 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9422 1.7586 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7523 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 1.8142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 2.5069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 0.0121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 1.4762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 2.8584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 2.7765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 1.8005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 3.4809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.3040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8084 1.1471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6131 2.6564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 1 11 2 0 0 0 0 1 12 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 2 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 18 4 1 6 0 0 0 4 34 1 0 0 0 0 19 5 1 6 0 0 0 5 35 1 0 0 0 0 6 22 1 0 0 0 0 8 40 1 0 0 0 0 10 41 1 0 0 0 0 20 13 1 1 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 24 2 0 0 0 0 14 25 1 0 0 0 0 15 23 2 0 0 0 0 15 27 1 0 0 0 0 16 26 1 0 0 0 0 16 27 2 0 0 0 0 17 26 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 28 1 0 0 0 0 19 21 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 21 22 1 1 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 23 25 1 0 0 0 0 24 36 1 0 0 0 0 25 26 2 0 0 0 0 27 37 1 0 0 0 0 M END $$$$ DR2069 Alpha-D-galactose -OEChem-05042004102D 24 24 0 1 0 0 0 0 0999 V2000 4.2690 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5369 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 7 2 1 1 0 0 0 2 20 1 0 0 0 0 8 3 1 1 0 0 0 3 21 1 0 0 0 0 10 4 1 6 0 0 0 4 22 1 0 0 0 0 11 5 1 6 0 0 0 5 23 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 1 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 M END $$$$ DR2070 Alpha-D-glucose -OEChem-05042004292D 24 24 0 1 0 0 0 0 0999 V2000 4.2690 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5369 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 7 2 1 6 0 0 0 2 20 1 0 0 0 0 8 3 1 1 0 0 0 3 21 1 0 0 0 0 10 4 1 6 0 0 0 4 22 1 0 0 0 0 11 5 1 6 0 0 0 5 23 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 1 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 M END $$$$ DR2073 Beta-fructose phosphate -OEChem-05042004102D 29 29 0 1 0 0 0 0 0999 V2000 6.8909 -1.8094 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.0298 0.6552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4608 0.9642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1330 -1.1049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6330 2.0520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3031 -1.0004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8031 1.9475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4787 -2.6184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6999 -1.2216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0819 -2.3972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 0.6552 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7208 -0.2959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2208 1.2430 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7208 -0.2959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3086 -1.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8086 2.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9734 0.2168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1085 -0.1989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3332 -0.1989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7514 -1.3767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4795 -1.7009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9795 2.6480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2514 2.3238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 -1.6713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8852 2.6184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1676 2.4490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0953 -2.5536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6351 -0.6050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 11 3 1 6 0 0 0 3 24 1 0 0 0 0 12 4 1 1 0 0 0 4 25 1 0 0 0 0 13 5 1 6 0 0 0 5 26 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 6 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 M END $$$$ DR2074 D-ribosylnicotinate -OEChem-05042003572D 31 32 0 1 0 0 0 0 0999 V2000 3.7891 -1.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3582 -0.8216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6859 -2.8907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5158 -2.7862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.4571 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 1.9571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4571 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4071 -1.1307 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0981 -2.0817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.5429 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0981 -2.0817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5103 -2.8907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8455 -1.5691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7104 -1.9847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1505 -0.2614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4857 -1.9847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3394 -3.4867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0675 -3.1625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8189 -1.2365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4337 -3.4571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.6471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.2671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1513 -3.2878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 8 2 1 6 0 0 0 2 25 1 0 0 0 0 9 3 1 6 0 0 0 3 26 1 0 0 0 0 4 12 1 0 0 0 0 4 30 1 0 0 0 0 5 18 1 0 0 0 0 6 18 2 0 0 0 0 10 7 1 1 0 0 0 7 13 1 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 1 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 15 2 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 29 1 0 0 0 0 17 31 1 0 0 0 0 M CHG 2 5 -1 7 1 M END $$$$ DR2075 Hydroxybutyryl-CoA -OEChem-05042004242D 96 98 0 1 0 0 0 0 0999 V2000 21.4481 2.6208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3548 3.0224 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.4752 1.7827 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 10.1980 1.9607 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 5.9405 0.0182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 2.2805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4026 0.5226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 1.1963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0252 3.7644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 3.6929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2852 2.3690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1109 1.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0968 2.3520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0615 0.9726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8494 0.3275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 2.5927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6063 2.8736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7897 1.0479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4538 2.9032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8996 3.2594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8939 2.9770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4638 1.2178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.2397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.8492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4695 1.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9152 1.8564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 1.3289 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4026 0.5209 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9422 1.0182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9889 -0.2892 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7523 1.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -2.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8337 1.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7466 1.3222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9209 2.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2421 2.6433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4254 0.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5566 1.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2795 2.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1923 1.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0024 2.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7252 2.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6381 2.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1710 2.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3610 2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0838 2.3906 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 24.1866 1.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 1.7665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 1.0738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 0.7358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -0.7283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 2.1180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 2.0360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 1.0601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -2.0444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2444 0.9586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2685 2.6522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4757 2.5702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8080 2.3902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4952 3.2093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6761 2.8965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8595 1.0708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1723 0.2517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9914 0.5645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8346 4.3544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0228 3.5023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8084 0.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.3544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.3544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4154 0.0743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5332 0.8835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6271 2.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8342 2.5181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2428 3.3758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8447 1.1649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6376 1.2468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9789 1.2396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0728 2.9562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2800 2.8742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2905 1.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0833 1.6030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5186 3.3123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7257 3.2303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.6498 2.1374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5699 1.3321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.2504 0.7791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.8033 1.4596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.4598 2.7238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 50 1 0 0 0 0 1 52 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 13 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 3 16 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 17 1 0 0 0 0 4 18 2 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 30 6 1 6 0 0 0 31 7 1 6 0 0 0 7 61 1 0 0 0 0 8 34 1 0 0 0 0 9 72 1 0 0 0 0 10 73 1 0 0 0 0 12 40 1 0 0 0 0 14 75 1 0 0 0 0 39 15 1 6 0 0 0 15 78 1 0 0 0 0 17 82 1 0 0 0 0 19 45 2 0 0 0 0 20 48 2 0 0 0 0 21 53 1 0 0 0 0 21 96 1 0 0 0 0 22 52 2 0 0 0 0 33 23 1 1 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 36 2 0 0 0 0 24 37 1 0 0 0 0 25 35 2 0 0 0 0 25 44 1 0 0 0 0 26 41 1 0 0 0 0 26 44 2 0 0 0 0 27 41 1 0 0 0 0 27 76 1 0 0 0 0 27 77 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 79 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 85 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 55 1 0 0 0 0 31 33 1 0 0 0 0 31 56 1 0 0 0 0 32 34 1 1 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 35 37 1 0 0 0 0 36 62 1 0 0 0 0 37 41 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 42 1 0 0 0 0 38 43 1 0 0 0 0 39 45 1 0 0 0 0 39 63 1 0 0 0 0 40 64 1 0 0 0 0 40 65 1 0 0 0 0 42 66 1 0 0 0 0 42 67 1 0 0 0 0 42 68 1 0 0 0 0 43 69 1 0 0 0 0 43 70 1 0 0 0 0 43 71 1 0 0 0 0 44 74 1 0 0 0 0 46 47 1 0 0 0 0 46 80 1 0 0 0 0 46 81 1 0 0 0 0 47 48 1 0 0 0 0 47 83 1 0 0 0 0 47 84 1 0 0 0 0 49 50 1 0 0 0 0 49 86 1 0 0 0 0 49 87 1 0 0 0 0 50 88 1 0 0 0 0 50 89 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 51 90 1 0 0 0 0 51 91 1 0 0 0 0 53 54 1 0 0 0 0 53 92 1 0 0 0 0 54 93 1 0 0 0 0 54 94 1 0 0 0 0 54 95 1 0 0 0 0 M END $$$$ DR2076 BRN-0087671 -OEChem-05042004102D 30 30 0 1 0 0 0 0 0999 V2000 6.2650 1.3044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3139 0.9953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9592 0.9442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8492 -0.6519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3034 -1.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8034 0.2480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4608 0.0683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8002 -0.3429 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5434 -1.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4944 -0.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1060 0.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 -0.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0081 0.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8034 0.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 0.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1124 -0.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6713 -0.9494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0548 -1.3938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8344 -1.5595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7202 -1.2584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6664 -0.6735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4460 -0.8392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3034 -1.9108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9004 0.7590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1207 0.9247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4390 0.7496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7021 -0.8946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3318 -0.5382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3939 1.9108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 30 1 0 0 0 0 2 11 2 0 0 0 0 3 13 2 0 0 0 0 8 4 1 6 0 0 0 4 11 1 0 0 0 0 4 20 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 5 23 1 0 0 0 0 6 14 1 0 0 0 0 6 16 2 0 0 0 0 7 15 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 12 15 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 14 26 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 27 1 0 0 0 0 M END $$$$ DR2077 IP-302 -OEChem-05042003562D 57 58 0 1 0 0 0 0 0999 V2000 6.8909 -2.2199 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 8.4732 -2.9244 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 5.0298 0.2446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1330 -1.5154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4608 0.5536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3031 -1.4109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4677 -2.8199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4787 -3.0290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9529 1.8324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6999 -1.6322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0819 -2.8077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5778 -3.9189 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.3687 -1.9299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 1.8324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6378 -4.3334 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.0868 3.3324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 4.8324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7208 -0.7064 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4118 0.2446 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7208 -0.7064 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2208 0.8324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3086 -1.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0501 -3.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3548 2.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0868 2.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2256 -5.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4469 -3.7456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8288 -4.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0555 -3.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3548 3.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 3.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1085 -0.6094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9734 -0.1938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3332 -0.6094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6684 1.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7514 -1.7872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4795 -2.1114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 -2.0818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6073 -3.2526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8792 -2.9284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8179 2.0224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7240 -5.5068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5900 -5.6440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7272 -4.7780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8113 -4.2472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9484 -3.3812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0824 -3.2440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4644 -4.4196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3272 -5.2856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1932 -5.4228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4983 -3.9007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2264 -4.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8179 3.6424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6351 -1.0155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6839 5.1424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7578 5.1424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 1 11 2 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 2 13 2 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 18 4 1 1 0 0 0 4 38 1 0 0 0 0 19 5 1 1 0 0 0 5 39 1 0 0 0 0 6 22 1 0 0 0 0 7 29 1 0 0 0 0 9 25 2 0 0 0 0 10 55 1 0 0 0 0 21 14 1 6 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 23 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 25 1 0 0 0 0 16 31 2 0 0 0 0 17 31 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 32 1 0 0 0 0 19 21 1 0 0 0 0 19 33 1 0 0 0 0 20 22 1 6 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 29 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 30 2 0 0 0 0 24 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 M CHG 2 12 -1 15 1 M END $$$$ DR2078 Cytidine -OEChem-05042004232D 30 31 0 1 0 0 0 0 0999 V2000 5.0298 -1.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4608 -0.9766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1330 -3.0457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3031 -2.9412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9529 0.3021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 0.3021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0868 1.8021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 3.3021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 -1.2857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7208 -2.2367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2208 -0.6979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7208 -2.2367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3086 -3.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3548 0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0868 0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3548 1.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 2.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9734 -1.7241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1085 -2.1397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6684 -0.4164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3332 -2.1397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7514 -3.3175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4795 -3.6417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 -3.6121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8179 0.4921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6676 -3.4428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8179 2.1121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6839 3.6121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7578 3.6121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 9 2 1 1 0 0 0 2 24 1 0 0 0 0 10 3 1 1 0 0 0 3 25 1 0 0 0 0 4 13 1 0 0 0 0 4 27 1 0 0 0 0 5 15 2 0 0 0 0 11 6 1 6 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 15 1 0 0 0 0 7 17 2 0 0 0 0 8 17 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 6 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 16 2 0 0 0 0 14 26 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 M END $$$$ DR2080 D-glucosamine-phosphate -OEChem-05042004102D 30 30 0 1 0 0 0 0 0999 V2000 2.8660 1.8450 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.7110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.9790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -1.6550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 -1.1550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -0.1550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 -0.1550 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7320 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9860 2.7110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 11 3 1 6 0 0 0 3 26 1 0 0 0 0 12 4 1 1 0 0 0 4 27 1 0 0 0 0 5 15 1 0 0 0 0 5 28 1 0 0 0 0 6 16 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 13 10 1 6 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 14 16 1 1 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 M END $$$$ DR2081 D-glucose -OEChem-05042004212D 24 24 0 1 0 0 0 0 0999 V2000 4.2690 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5369 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 7 2 1 6 0 0 0 2 20 1 0 0 0 0 8 3 1 1 0 0 0 3 21 1 0 0 0 0 10 4 1 6 0 0 0 4 22 1 0 0 0 0 5 11 1 0 0 0 0 5 23 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 1 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 M END $$$$ DR2082 D-glucose 1-phosphate -OEChem-05042004252D 29 29 0 1 0 0 0 0 0999 V2000 6.0010 1.5000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0010 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5369 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3110 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 11 3 1 1 0 0 0 3 24 1 0 0 0 0 15 4 1 6 0 0 0 12 5 1 6 0 0 0 5 25 1 0 0 0 0 13 6 1 6 0 0 0 6 26 1 0 0 0 0 7 16 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 14 16 1 1 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 M END $$$$ DR2083 D-glucose 6-phosphate -OEChem-05042004102D 29 28 0 1 0 0 0 0 0999 V2000 3.4030 -0.2500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2130 1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 11 2 1 6 0 0 0 2 23 1 0 0 0 0 12 3 1 6 0 0 0 3 24 1 0 0 0 0 13 4 1 1 0 0 0 4 25 1 0 0 0 0 5 15 1 0 0 0 0 14 6 1 6 0 0 0 6 27 1 0 0 0 0 7 16 2 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 26 1 0 0 0 0 M END $$$$ DR2085 D-glyceraldehyde -OEChem-05042004292D 12 11 0 1 0 0 0 0 0999 V2000 3.7320 -0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 1.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 1 0 0 0 1 11 1 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 M END $$$$ DR2086 Dihydroxyacetone -OEChem-05042004262D 12 11 0 0 0 0 0 0 0999 V2000 2.5369 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 M END $$$$ DR2089 D-mannose-1-phosphate -OEChem-05042004242D 29 29 0 1 0 0 0 0 0999 V2000 6.0010 1.5000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0010 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5369 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3110 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 11 3 1 1 0 0 0 3 24 1 0 0 0 0 4 15 1 0 0 0 0 12 5 1 6 0 0 0 5 25 1 0 0 0 0 13 6 1 1 0 0 0 6 26 1 0 0 0 0 7 16 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 14 16 1 1 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 M END $$$$ DR2090 DMI-tetrakisphosphate -OEChem-05042003522D 44 44 0 1 0 0 0 0 0999 V2000 5.9081 2.6415 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.6401 0.6415 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 2.1415 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 -2.3585 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.0420 2.1415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7741 1.1415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 1.1415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0420 -1.8585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7741 -0.8585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 -0.8585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7741 3.1415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4081 3.5075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5062 0.1415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1401 1.5075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 3.1415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.1415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6760 -3.2245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 -2.8585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4081 1.7755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1401 -0.2245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 2.1415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -1.4925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0420 1.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 0.6415 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1760 0.6415 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0420 -0.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 -0.3585 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1760 -0.3585 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5790 1.4515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4450 0.3315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 1.2615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5790 -1.1685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4450 -0.0485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 -0.9785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7741 -1.4785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7731 -0.5485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7741 3.7615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7881 3.5075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0431 0.4515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7601 1.5075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7731 3.4515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -3.7615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 -3.4785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 19 2 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 2 20 2 0 0 0 0 3 7 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 3 21 2 0 0 0 0 4 8 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 22 2 0 0 0 0 5 23 1 0 0 0 0 24 6 1 1 0 0 0 25 7 1 1 0 0 0 8 26 1 0 0 0 0 27 9 1 1 0 0 0 9 35 1 0 0 0 0 28 10 1 6 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 29 1 0 0 0 0 24 27 1 0 0 0 0 24 30 1 0 0 0 0 25 28 1 0 0 0 0 25 31 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 28 34 1 0 0 0 0 M END $$$$ DR2091 DMI-trisphosphate -OEChem-05042004102D 39 39 0 1 0 0 0 0 0999 V2000 6.8671 2.3450 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.3450 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.1550 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 3.2110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 1.2110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 -2.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 1.4790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -0.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7331 -2.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 0.3450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8671 -0.6550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8671 0.3450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -0.6550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -1.1550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5380 1.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7471 3.2110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2830 1.2110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0431 -2.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 16 2 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 2 17 2 0 0 0 0 3 6 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 18 2 0 0 0 0 19 4 1 1 0 0 0 20 5 1 6 0 0 0 21 6 1 1 0 0 0 22 7 1 1 0 0 0 7 31 1 0 0 0 0 23 8 1 1 0 0 0 8 32 1 0 0 0 0 24 9 1 6 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 25 1 0 0 0 0 20 23 1 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 24 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 M END $$$$ DR2092 DMI-bisphosphate -OEChem-05042004102D 34 34 0 1 0 0 0 0 0999 V2000 6.8671 1.7035 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.2965 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.2035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.2035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.7965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.7965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.7965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.2035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 2.5695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.7965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.5695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 0.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -1.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.2035 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -0.2965 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8671 -0.2965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -1.2965 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8671 -1.2965 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 -1.7965 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5380 0.5135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.3235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -0.6065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.9165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -2.1065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -0.1065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.4165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -3.1065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.8235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6771 3.1065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2830 0.5695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 13 2 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 14 2 0 0 0 0 15 3 1 1 0 0 0 16 4 1 6 0 0 0 17 5 1 6 0 0 0 5 27 1 0 0 0 0 18 6 1 6 0 0 0 6 28 1 0 0 0 0 19 7 1 1 0 0 0 7 29 1 0 0 0 0 20 8 1 6 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 M END $$$$ DR2093 D-xylulose -OEChem-05042004172D 20 19 0 1 0 0 0 0 0999 V2000 6.0010 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 6 0 0 0 1 17 1 0 0 0 0 7 2 1 6 0 0 0 2 18 1 0 0 0 0 3 8 1 0 0 0 0 3 19 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 M END $$$$ DR2094 GDP-alpha-D-glucose -OEChem-05042003552D 64 67 0 1 0 0 0 0 0999 V2000 6.8671 -0.0503 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 6.0010 -1.5503 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 9.5127 1.5430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0885 4.0657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9605 3.6134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.4497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 0.8158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 -1.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 -0.9163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0010 -1.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4766 2.6907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1763 2.1816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6455 1.5244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7380 3.9156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4609 4.0937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4453 5.4967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6818 3.1522 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7036 2.9442 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 1.9497 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1818 2.2861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -4.5503 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -4.0503 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -4.0503 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -3.0503 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 1.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0503 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8408 2.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.5503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6726 1.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7537 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5637 3.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5481 4.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2916 3.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1248 2.7221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5195 2.8061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6316 1.3306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.8603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.6703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.6703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.4303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5210 2.0323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 1.3421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.4303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -2.4426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 -3.1329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7241 4.5673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3708 3.4218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4194 0.7543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.8603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.1703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9631 4.4572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7471 0.8158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3110 -2.0872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9475 5.8603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8793 5.7499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 1 16 2 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 2 17 2 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 31 1 0 0 0 0 4 33 1 0 0 0 0 24 5 1 1 0 0 0 5 53 1 0 0 0 0 25 6 1 1 0 0 0 6 54 1 0 0 0 0 7 32 1 0 0 0 0 33 8 1 6 0 0 0 28 9 1 1 0 0 0 9 56 1 0 0 0 0 29 10 1 6 0 0 0 10 57 1 0 0 0 0 30 11 1 6 0 0 0 11 58 1 0 0 0 0 13 35 1 0 0 0 0 13 59 1 0 0 0 0 14 61 1 0 0 0 0 15 62 1 0 0 0 0 18 38 2 0 0 0 0 27 19 1 6 0 0 0 19 34 1 0 0 0 0 19 36 1 0 0 0 0 20 36 2 0 0 0 0 20 37 1 0 0 0 0 21 34 1 0 0 0 0 21 39 2 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 60 1 0 0 0 0 23 39 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 26 32 1 6 0 0 0 26 43 1 0 0 0 0 27 42 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 44 1 0 0 0 0 29 31 1 0 0 0 0 29 45 1 0 0 0 0 30 33 1 0 0 0 0 30 46 1 0 0 0 0 31 35 1 1 0 0 0 31 47 1 0 0 0 0 32 48 1 0 0 0 0 32 49 1 0 0 0 0 33 50 1 0 0 0 0 34 37 2 0 0 0 0 35 51 1 0 0 0 0 35 52 1 0 0 0 0 36 55 1 0 0 0 0 37 38 1 0 0 0 0 M END $$$$ DR2095 GDP-l-fucose -OEChem-05042003562D 63 66 0 1 0 0 0 0 0999 V2000 6.8671 -0.0503 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 6.0010 -1.5503 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 9.5127 1.5430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0885 4.0657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9605 3.6134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.4497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 0.8158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 -1.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 -0.9163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0010 -1.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4766 2.6907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1763 2.1816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6455 1.5244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7380 3.9156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4609 4.0937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4453 5.4967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6818 3.1522 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7036 2.9442 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1818 2.2861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 1.9497 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -4.5503 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -4.0503 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 1.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.0503 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -3.0503 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -3.0503 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.8408 2.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.5503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6726 1.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7537 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5637 3.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5481 4.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2916 3.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1248 2.7221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5195 2.8061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6316 1.3306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.8603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.6703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5210 2.0323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 1.3421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.6703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.4303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.4303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7241 4.5673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3708 3.4218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 -2.0133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 -3.0872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4194 0.7543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.8603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.1703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9631 4.4572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7471 0.8158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3110 -2.0872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9475 5.8603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8793 5.7499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 15 2 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 2 16 2 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 23 5 1 1 0 0 0 5 50 1 0 0 0 0 24 6 1 1 0 0 0 6 51 1 0 0 0 0 7 29 1 0 0 0 0 8 32 1 0 0 0 0 27 9 1 6 0 0 0 9 56 1 0 0 0 0 28 10 1 6 0 0 0 10 57 1 0 0 0 0 30 11 1 1 0 0 0 11 58 1 0 0 0 0 13 60 1 0 0 0 0 14 61 1 0 0 0 0 17 37 2 0 0 0 0 25 18 1 6 0 0 0 18 33 1 0 0 0 0 18 35 1 0 0 0 0 19 35 2 0 0 0 0 19 36 1 0 0 0 0 20 33 1 0 0 0 0 20 38 2 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 59 1 0 0 0 0 22 38 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 39 1 0 0 0 0 24 26 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 29 1 6 0 0 0 26 42 1 0 0 0 0 27 28 1 0 0 0 0 27 30 1 0 0 0 0 27 43 1 0 0 0 0 28 31 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 30 32 1 0 0 0 0 30 47 1 0 0 0 0 31 34 1 6 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 33 36 2 0 0 0 0 34 52 1 0 0 0 0 34 53 1 0 0 0 0 34 54 1 0 0 0 0 35 55 1 0 0 0 0 36 37 1 0 0 0 0 M END $$$$ DR2097 GDP-mannose -OEChem-05042003552D 64 67 0 1 0 0 0 0 0999 V2000 6.8671 -0.0503 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 6.0010 -1.5503 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 9.5127 1.5430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0885 4.0657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9605 3.6134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.4497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 0.8158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 -1.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 -0.9163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0010 -1.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4766 2.6907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1763 2.1816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6455 1.5244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7380 3.9156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4609 4.0937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4453 5.4967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7036 2.9442 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6818 3.1522 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5991 1.9497 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1818 2.2861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -4.5503 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -4.0503 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -4.0503 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -3.0503 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 1.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0503 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8408 2.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.5503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6726 1.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7537 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5637 3.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5481 4.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2916 3.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1248 2.7221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6316 1.3306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5195 2.8061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.8603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.6703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.6703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.4303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5210 2.0323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 1.3421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.4303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -2.4426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 -3.1329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7241 4.5673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3708 3.4218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4194 0.7543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.8603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.1703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9631 4.4572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7471 0.8158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3110 -2.0872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9475 5.8603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8793 5.7499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 1 16 2 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 2 17 2 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 31 1 0 0 0 0 4 33 1 0 0 0 0 25 5 1 1 0 0 0 5 53 1 0 0 0 0 24 6 1 1 0 0 0 6 54 1 0 0 0 0 7 32 1 0 0 0 0 33 8 1 6 0 0 0 28 9 1 1 0 0 0 9 56 1 0 0 0 0 29 10 1 6 0 0 0 10 57 1 0 0 0 0 30 11 1 1 0 0 0 11 58 1 0 0 0 0 13 35 1 0 0 0 0 13 59 1 0 0 0 0 14 61 1 0 0 0 0 15 62 1 0 0 0 0 18 38 2 0 0 0 0 27 19 1 6 0 0 0 19 34 1 0 0 0 0 19 36 1 0 0 0 0 20 36 2 0 0 0 0 20 37 1 0 0 0 0 21 34 1 0 0 0 0 21 39 2 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 60 1 0 0 0 0 23 39 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 41 1 0 0 0 0 25 27 1 0 0 0 0 25 40 1 0 0 0 0 26 32 1 6 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 44 1 0 0 0 0 29 31 1 0 0 0 0 29 45 1 0 0 0 0 30 33 1 0 0 0 0 30 46 1 0 0 0 0 31 35 1 1 0 0 0 31 47 1 0 0 0 0 32 48 1 0 0 0 0 32 49 1 0 0 0 0 33 50 1 0 0 0 0 34 37 2 0 0 0 0 35 51 1 0 0 0 0 35 52 1 0 0 0 0 36 55 1 0 0 0 0 37 38 1 0 0 0 0 M END $$$$ DR2098 Cholini alfosceras -OEChem-05042004252D 36 35 0 1 0 0 0 0 0999 V2000 6.3301 -0.4720 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 -0.9720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 0.3940 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.8301 -1.3380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.0280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4720 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 0.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0280 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 -0.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -1.4469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -1.4469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 -1.0280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -1.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -1.6480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 0.0840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 0.9310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 0.7040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.0030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 0.0030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.9469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.9469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.9469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.9469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 2 13 1 0 0 0 0 3 15 1 0 0 0 0 14 4 1 6 0 0 0 4 35 1 0 0 0 0 7 16 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 M CHG 2 5 -1 8 1 M END $$$$ DR2099 Glyoxylate -OEChem-05042004072D 6 5 0 0 0 0 0 0 0999 V2000 2.0000 0.4400 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 M CHG 1 1 -1 M END $$$$ DR2100 Guaiacol -OEChem-05042004132D 17 17 0 0 0 0 0 0 0999 V2000 4.2690 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4450 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 M END $$$$ DR2101 Inosine -OEChem-05042003552D 31 33 0 1 0 0 0 0 0999 V2000 4.9395 0.7369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2855 -0.3550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2892 1.8206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8917 3.2384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.8284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2152 -1.0237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2152 -2.6332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.8284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.3284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4775 0.2342 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5259 -0.0732 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4792 1.2342 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5287 1.5449 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2213 2.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7988 -1.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3794 -0.3780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9133 -0.1691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3833 1.8467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9165 1.6429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8404 2.9857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6734 2.2063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8523 -0.1038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8552 1.5674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -1.8284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7011 3.8284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 10 2 1 1 0 0 0 2 26 1 0 0 0 0 12 3 1 1 0 0 0 3 27 1 0 0 0 0 4 14 1 0 0 0 0 4 29 1 0 0 0 0 5 18 2 0 0 0 0 11 6 1 6 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 16 2 0 0 0 0 7 17 1 0 0 0 0 8 15 1 0 0 0 0 8 19 2 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 6 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 17 2 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 19 30 1 0 0 0 0 M END $$$$ DR2102 Insulin -OEChem-05042003532D 788799 0 1 0 0 0 0 0999 V2000 24.6329 5.7773 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 24.9419 4.8262 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 44.3005 -9.9130 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 44.9696 -9.1699 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 50.5295 -9.4663 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 51.1986 -8.7232 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0094 5.5956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 2.7409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3274 8.1699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 5.2409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5842 8.8390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 5.7409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7921 9.8172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 4.2409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.7409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9664 11.5666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7432 10.1262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4863 9.4570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6668 7.7587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7279 9.6639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7494 6.6783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3336 4.7220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6394 5.0821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8105 8.5835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3020 6.5204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0004 9.7009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2439 8.1261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.2220 7.9182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.5661 -4.7995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.9450 0.9644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.3227 -3.2247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.6871 4.5607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.8256 8.0376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.0835 4.4413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.5486 1.0838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.6243 -6.4052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.2645 -1.6190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.3150 -11.9346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6649 -2.1276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.5046 -5.8124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.9228 -5.7239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8691 1.9731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.9715 13.7440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.5264 -5.6045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47.9552 -7.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.0254 6.0470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.4573 -11.5802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.7480 -7.3872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8471 1.7651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.7046 -1.3226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.5267 0.8759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.0059 -10.9835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.7382 7.2060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.0574 -1.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.0278 -10.7756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.0613 -2.2470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.8674 -14.4604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46.2568 -10.3289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.2642 -8.0994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46.1011 -1.4420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1562 0.8141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47.1838 -13.1820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.0937 -3.6715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.1694 -11.1605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.5775 -2.9592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.0032 -0.6413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2654 1.8536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.7120 0.9068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46.7702 -0.6989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7160 0.5177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.7332 -11.8461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6255 3.5478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4871 0.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.4104 4.0873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.4686 2.4816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5744 0.9026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 54.0795 4.8304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.0761 2.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.7779 8.0109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.4470 8.7541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 59.4326 10.7756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.5126 9.3778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 59.0214 6.4361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7036 5.2354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 4.2409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4253 7.5518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.7409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0979 10.1773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -0.2591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2080 11.7734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6453 10.7442 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0 394396 1 0 0 0 0 396399 1 0 0 0 0 396772 1 0 0 0 0 397775 1 0 0 0 0 399400 1 0 0 0 0 399776 1 0 0 0 0 399777 1 0 0 0 0 400401 2 0 0 0 0 400402 1 0 0 0 0 401403 1 0 0 0 0 401784 1 0 0 0 0 402404 2 0 0 0 0 402785 1 0 0 0 0 403405 2 0 0 0 0 403786 1 0 0 0 0 404405 1 0 0 0 0 404787 1 0 0 0 0 405788 1 0 0 0 0 M END $$$$ DR2103 L-arginine -OEChem-05042004232D 26 25 0 1 0 0 0 0 0999 V2000 6.8671 1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.8100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 0.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 0.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 0.8926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 0.2023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 -1.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -0.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 22 1 0 0 0 0 2 11 2 0 0 0 0 9 3 1 6 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 10 1 0 0 0 0 4 12 2 0 0 0 0 5 12 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 12 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 M END $$$$ DR2105 E-920 -OEChem-05042004212D 14 13 0 1 0 0 0 0 0999 V2000 2.5369 -1.1900 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.3100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 -1.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 -0.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 3 7 2 0 0 0 0 5 4 1 6 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 M END $$$$ DR2107 GTPL-3312 -OEChem-05042004222D 22 21 0 1 0 0 0 0 0999 V2000 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 22 1 0 0 0 0 2 9 2 0 0 0 0 6 3 1 6 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 M END $$$$ DR2108 L-phenylalanine -OEChem-05042004232D 23 23 0 1 0 0 0 0 0999 V2000 4.5981 2.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 23 1 0 0 0 0 2 9 2 0 0 0 0 5 3 1 1 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 8 11 2 0 0 0 0 8 17 1 0 0 0 0 10 12 2 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 M END $$$$ DR2110 M-7403 -OEChem-05042004232D 45 46 0 1 0 0 0 0 0999 V2000 6.8671 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 6 0 0 0 14 1 1 6 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 3 15 1 0 0 0 0 3 21 1 0 0 0 0 13 4 1 1 0 0 0 4 38 1 0 0 0 0 16 5 1 6 0 0 0 5 39 1 0 0 0 0 17 6 1 1 0 0 0 6 40 1 0 0 0 0 18 7 1 6 0 0 0 7 41 1 0 0 0 0 19 8 1 6 0 0 0 8 42 1 0 0 0 0 21 9 1 1 0 0 0 9 43 1 0 0 0 0 10 22 1 0 0 0 0 10 44 1 0 0 0 0 11 23 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 24 1 0 0 0 0 13 19 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 22 1 1 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 17 29 1 0 0 0 0 18 20 1 0 0 0 0 18 30 1 0 0 0 0 19 21 1 0 0 0 0 19 31 1 0 0 0 0 20 23 1 1 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 M END $$$$ DR2111 NA-alpha-D-glucosamine -OEChem-05042004292D 30 30 0 1 0 0 0 0 0999 V2000 4.2690 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5369 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4231 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0431 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 8 2 1 1 0 0 0 2 24 1 0 0 0 0 10 3 1 6 0 0 0 3 25 1 0 0 0 0 12 4 1 6 0 0 0 4 26 1 0 0 0 0 5 13 1 0 0 0 0 5 27 1 0 0 0 0 6 14 2 0 0 0 0 9 7 1 6 0 0 0 7 14 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 1 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 M END $$$$ DR2112 NAG 1-phosphate -OEChem-05042004102D 35 35 0 1 0 0 0 0 0999 V2000 6.0010 1.5000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0010 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5369 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4231 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0431 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3110 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 13 3 1 1 0 0 0 3 28 1 0 0 0 0 4 16 1 0 0 0 0 14 5 1 6 0 0 0 5 29 1 0 0 0 0 6 17 1 0 0 0 0 6 30 1 0 0 0 0 7 18 2 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 12 11 1 6 0 0 0 11 18 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 17 1 1 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 M END $$$$ DR2113 NMN zwitterion -OEChem-05042003562D 37 38 0 1 0 0 0 0 0999 V2000 3.2044 -3.2767 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 5.0655 -0.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9623 -2.5722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6346 -0.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7922 -2.4676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6166 -4.0857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3954 -2.6889 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0134 -3.8644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2764 2.2757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8745 0.7757 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.1424 3.7757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3745 -1.7632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6835 -0.8121 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3745 -1.7632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8745 -0.2243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7867 -2.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0085 1.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7405 1.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0085 2.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7405 2.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8745 2.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1424 2.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0930 -2.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1219 -1.2505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7621 -1.6662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4269 0.0572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6158 -3.1682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3440 -2.8440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7101 -3.1386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0953 -0.9179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4715 0.9657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2774 0.9657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2774 2.5857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8745 3.3957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6055 4.0857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6794 4.0857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 12 3 1 6 0 0 0 3 29 1 0 0 0 0 13 4 1 6 0 0 0 4 30 1 0 0 0 0 5 16 1 0 0 0 0 6 35 1 0 0 0 0 9 22 2 0 0 0 0 15 10 1 1 0 0 0 10 17 1 0 0 0 0 10 18 2 0 0 0 0 11 22 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 23 1 0 0 0 0 13 15 1 0 0 0 0 13 24 1 0 0 0 0 14 16 1 1 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 19 2 0 0 0 0 17 31 1 0 0 0 0 18 20 1 0 0 0 0 18 32 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 M CHG 2 7 -1 10 1 M END $$$$ DR2115 FT-0654944 -OEChem-05042004302D 13 13 0 0 0 0 0 0 0999 V2000 2.8660 1.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 9 2 0 0 0 0 3 6 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 M CHG 1 1 -1 M END $$$$ DR2116 Nicotinate-MN -OEChem-05042004172D 36 37 0 1 0 0 0 0 0999 V2000 3.2044 -3.2767 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 5.0655 -0.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9623 -2.5722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6346 -0.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7922 -2.4676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6166 -4.0857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3954 -2.6889 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0134 -3.8644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1424 3.7757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2764 2.2757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8745 0.7757 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3745 -1.7632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6835 -0.8121 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3745 -1.7632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8745 -0.2243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7867 -2.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0085 1.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7405 1.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0085 2.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7405 2.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8745 2.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1424 2.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0930 -2.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1219 -1.2505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7621 -1.6662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4269 0.0572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6158 -3.1682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3440 -2.8440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7101 -3.1386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0953 -0.9179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4715 0.9657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2774 0.9657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2774 2.5857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8745 3.3957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6055 4.0857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 12 3 1 6 0 0 0 3 29 1 0 0 0 0 13 4 1 6 0 0 0 4 30 1 0 0 0 0 5 16 1 0 0 0 0 6 35 1 0 0 0 0 9 22 1 0 0 0 0 9 36 1 0 0 0 0 10 22 2 0 0 0 0 15 11 1 1 0 0 0 11 17 1 0 0 0 0 11 18 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 23 1 0 0 0 0 13 15 1 0 0 0 0 13 24 1 0 0 0 0 14 16 1 1 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 19 2 0 0 0 0 17 31 1 0 0 0 0 18 20 1 0 0 0 0 18 32 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 M CHG 2 7 -1 11 1 M END $$$$ DR2117 Nitrite -OEChem-05042004302D 3 2 0 0 0 0 0 0 0999 V2000 2.0000 0.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 3 2 0 0 0 0 M CHG 1 1 -1 M END $$$$ DR2118 Oxaloacetate -OEChem-05042004312D 13 12 0 0 0 0 0 0 0999 V2000 2.5369 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 7 2 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 M END $$$$ DR2119 Phenylethanolamine -OEChem-05042003512D 21 21 0 1 0 0 0 0 0999 V2000 2.0000 1.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5950 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8660 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.5124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.2027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 19 1 0 0 0 0 2 5 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 M END $$$$ DR2120 Phenylglyoxal -OEChem-05042003562D 16 16 0 0 0 0 0 0 0999 V2000 2.0000 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 10 16 1 0 0 0 0 M END $$$$ DR2121 Phosphate -OEChem-05042003522D 5 4 0 0 0 0 0 0 0999 V2000 2.8660 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 M CHG 3 2 -1 3 -1 4 -1 M END $$$$ DR2122 Phosphatidylcholine -OEChem-05042003562D 137136 0 1 0 0 0 0 0999 V2000 6.3301 -6.5670 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 -7.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -6.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -6.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -5.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -5.7010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -7.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.5670 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 17.5885 -6.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 -6.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -6.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 -6.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -6.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 -6.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -6.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0526 -6.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -6.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9186 -6.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 4.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -6.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7846 -6.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 5.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -7.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -6.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6506 -6.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 5.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -7.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -5.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -6.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5167 -6.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 6.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -6.0670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6603 -6.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3827 -6.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 7.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -6.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9870 -5.5920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1899 -5.5920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0560 -7.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8530 -7.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 -7.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 -7.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7190 -5.5920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9220 -5.5920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 -5.5920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 -5.5920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7880 -7.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5851 -7.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 -7.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 -7.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4511 -5.5920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6540 -5.5920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4704 0.8504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8689 1.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0463 3.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6477 2.3253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1803 1.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7817 0.8254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3364 2.3504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7349 3.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 -5.5920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 -5.5920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6044 -0.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0029 0.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9123 4.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5138 3.8254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5201 -7.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3171 -7.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 0.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 -0.6746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2024 3.8504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6010 4.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -7.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -7.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.1831 -5.5920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3861 -5.5920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 -2.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 -1.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7783 6.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3798 5.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -7.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -7.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -5.5920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -5.5920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.2521 -7.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.0492 -7.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 -1.4844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 -2.1747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0685 5.3504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4670 6.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.5300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -6.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 -7.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -7.9700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -7.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -6.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -5.1640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -5.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -7.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -7.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -6.0920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -6.0920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.9152 -5.5920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.1181 -5.5920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 -3.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 -2.9593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6444 7.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2458 6.8254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -5.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.0727 -7.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.9196 -6.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.6927 -6.0300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0324 6.8961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 7.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4124 7.9700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 -4.4844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -5.1746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -7.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -7.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1401 -5.1640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 1 9 2 0 0 0 0 2 42 1 0 0 0 0 46 3 1 6 0 0 0 3 47 1 0 0 0 0 4 49 1 0 0 0 0 4 51 1 0 0 0 0 5 52 1 0 0 0 0 6 47 2 0 0 0 0 7137 1 0 0 0 0 8 49 2 0 0 0 0 10 33 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 53 1 0 0 0 0 11 54 1 0 0 0 0 12 14 1 0 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 13 15 1 0 0 0 0 13 57 1 0 0 0 0 13 58 1 0 0 0 0 14 16 1 0 0 0 0 14 59 1 0 0 0 0 14 60 1 0 0 0 0 15 17 1 0 0 0 0 15 61 1 0 0 0 0 15 62 1 0 0 0 0 16 18 1 0 0 0 0 16 63 1 0 0 0 0 16 64 1 0 0 0 0 17 23 1 0 0 0 0 17 65 1 0 0 0 0 17 66 1 0 0 0 0 18 26 1 0 0 0 0 18 67 1 0 0 0 0 18 68 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 69 1 0 0 0 0 19 70 1 0 0 0 0 20 22 1 0 0 0 0 20 71 1 0 0 0 0 20 72 1 0 0 0 0 21 24 1 0 0 0 0 21 73 1 0 0 0 0 21 74 1 0 0 0 0 22 25 1 0 0 0 0 22 75 1 0 0 0 0 22 76 1 0 0 0 0 23 29 1 0 0 0 0 23 77 1 0 0 0 0 23 78 1 0 0 0 0 24 27 1 0 0 0 0 24 79 1 0 0 0 0 24 80 1 0 0 0 0 25 28 1 0 0 0 0 25 81 1 0 0 0 0 25 82 1 0 0 0 0 26 30 1 0 0 0 0 26 83 1 0 0 0 0 26 84 1 0 0 0 0 27 31 1 0 0 0 0 27 85 1 0 0 0 0 27 86 1 0 0 0 0 28 32 1 0 0 0 0 28 87 1 0 0 0 0 28 88 1 0 0 0 0 29 34 1 0 0 0 0 29 89 1 0 0 0 0 29 90 1 0 0 0 0 30 35 1 0 0 0 0 30 91 1 0 0 0 0 30 92 1 0 0 0 0 31 36 1 0 0 0 0 31 93 1 0 0 0 0 31 94 1 0 0 0 0 32 37 1 0 0 0 0 32 95 1 0 0 0 0 32 96 1 0 0 0 0 33 42 1 0 0 0 0 33 97 1 0 0 0 0 33 98 1 0 0 0 0 34 41 1 0 0 0 0 34 99 1 0 0 0 0 34100 1 0 0 0 0 35 43 1 0 0 0 0 35101 1 0 0 0 0 35102 1 0 0 0 0 36 44 1 0 0 0 0 36103 1 0 0 0 0 36104 1 0 0 0 0 37 45 1 0 0 0 0 37105 1 0 0 0 0 37106 1 0 0 0 0 38107 1 0 0 0 0 38108 1 0 0 0 0 38109 1 0 0 0 0 39110 1 0 0 0 0 39111 1 0 0 0 0 39112 1 0 0 0 0 40113 1 0 0 0 0 40114 1 0 0 0 0 40115 1 0 0 0 0 41 47 1 0 0 0 0 41116 1 0 0 0 0 41117 1 0 0 0 0 42118 1 0 0 0 0 42119 1 0 0 0 0 43 48 1 0 0 0 0 43120 1 0 0 0 0 43121 1 0 0 0 0 44 49 1 0 0 0 0 44122 1 0 0 0 0 44123 1 0 0 0 0 45 50 1 0 0 0 0 45124 1 0 0 0 0 45125 1 0 0 0 0 46 51 1 0 0 0 0 46 52 1 0 0 0 0 46126 1 0 0 0 0 48127 1 0 0 0 0 48128 1 0 0 0 0 48129 1 0 0 0 0 50130 1 0 0 0 0 50131 1 0 0 0 0 50132 1 0 0 0 0 51133 1 0 0 0 0 51134 1 0 0 0 0 52135 1 0 0 0 0 52136 1 0 0 0 0 M CHG 1 10 1 M END $$$$ DR2123 Phosphoenolpyruvate -OEChem-05042003512D 15 14 0 0 0 0 0 0 0999 V2000 3.4030 -0.2500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2130 1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 8 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 M END $$$$ DR2124 PNA-D-glucopyranoside -OEChem-05042004032D 36 37 0 1 0 0 0 0 0999 V2000 4.2690 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.9050 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.1350 3.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.4050 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5950 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4030 -2.0950 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1350 -2.0950 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4030 -1.0950 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1350 -1.0950 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5369 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -0.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 -1.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 10 1 0 0 0 0 3 29 1 0 0 0 0 4 11 1 0 0 0 0 4 30 1 0 0 0 0 5 12 1 0 0 0 0 5 31 1 0 0 0 0 6 15 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 M CHG 2 7 -1 9 1 M END $$$$ DR2125 S-MTC -OEChem-05042003522D 28 27 0 1 0 0 0 0 0999 V2000 4.2690 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 11 1 0 0 0 0 2 23 1 0 0 0 0 3 11 2 0 0 0 0 9 4 1 6 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 10 1 0 0 0 0 5 12 2 0 0 0 0 6 12 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 M END $$$$ DR2127 Sulfate -OEChem-05042003522D 5 4 0 0 0 0 0 0 0999 V2000 2.8660 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 M CHG 2 2 -1 3 -1 M END $$$$ DR2128 KPS-0373 -OEChem-05042004242D 48 50 0 1 0 0 0 0 0999 V2000 7.0468 0.8968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1487 1.6974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -0.1032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2685 -3.9511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 2.3968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -0.1032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9898 -2.1910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6840 3.3446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4782 -0.0978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9898 2.9845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6808 3.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3717 2.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 3.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 0.8968 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1808 1.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -1.6032 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9408 2.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 1.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3717 -2.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -0.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 -3.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6808 -3.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 0.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 1.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0868 2.3722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2872 4.0645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6159 4.5522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8053 3.2367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0617 2.4476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 4.5522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0743 4.0645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8517 0.5868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7332 -1.3218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8472 1.8717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0502 1.8717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0617 -1.6541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8053 -2.4432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7778 -0.4132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0743 -3.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 -3.7587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5794 -1.9994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2736 3.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5551 3.9511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9389 -0.5126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5402 1.9099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 -0.8721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 18 2 0 0 0 0 3 21 2 0 0 0 0 4 23 2 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 15 6 1 1 0 0 0 6 21 1 0 0 0 0 6 40 1 0 0 0 0 7 17 1 0 0 0 0 7 23 1 0 0 0 0 7 43 1 0 0 0 0 8 18 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 24 1 0 0 0 0 9 26 1 0 0 0 0 9 46 1 0 0 0 0 10 25 1 0 0 0 0 10 26 2 0 0 0 0 11 12 1 0 0 0 0 11 18 1 1 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 34 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 1 0 0 0 17 35 1 0 0 0 0 19 24 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 24 25 2 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 M END $$$$ DR2129 CI-909 -OEChem-05042004132D 29 30 0 1 0 0 0 0 0999 V2000 5.0298 0.6634 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0298 -1.5122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1330 -3.2722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4608 -1.2031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3031 -3.1677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 2.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 0.6634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5398 3.3370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7208 -2.4632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4118 -1.5122 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7208 -2.4632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2208 -0.9244 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3086 -3.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 0.0756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7208 1.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7208 1.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1330 2.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1085 -2.3662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3148 -0.8998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3332 -2.3662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4635 -0.5385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7514 -3.5440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4795 -3.8682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 -3.8386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6676 -3.6693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0852 2.1161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1754 3.8386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1564 3.4018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 9 3 1 1 0 0 0 3 24 1 0 0 0 0 10 4 1 1 0 0 0 4 25 1 0 0 0 0 5 13 1 0 0 0 0 5 26 1 0 0 0 0 6 17 2 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 17 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 6 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 1 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 27 1 0 0 0 0 M END $$$$ DR2130 AK-41099 -OEChem-05042004102D 18 18 0 1 0 0 0 0 0999 V2000 3.4699 1.3362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 -1.7110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0544 -0.0637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5576 -1.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0576 0.5272 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7486 -0.4239 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0576 0.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 -0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7976 -0.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4453 0.4302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6516 -1.0362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6641 0.6561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9928 1.1438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6767 -0.9608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9331 -0.1717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5576 -1.6316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7220 1.9026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 1 0 0 0 1 17 1 0 0 0 0 2 9 1 0 0 0 0 2 18 1 0 0 0 0 3 9 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 6 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 M END $$$$ DR2132 UDP-galactose -OEChem-05042003592D 60 62 0 1 0 0 0 0 0999 V2000 6.0010 -2.0233 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 6.8671 -0.5233 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 8.7036 2.4712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7206 0.0918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1763 1.7086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.0233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -5.0233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.0233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.0233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.0233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6708 2.8882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 -2.0233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 0.3427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0010 -2.0233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 -1.3893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3087 6.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0885 3.5927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4898 4.6108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5127 1.0700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1818 1.8131 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5991 1.4767 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6818 2.6791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -5.0233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -4.5233 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -4.5233 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -3.5233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -3.5233 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.0233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0830 3.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5007 4.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9075 5.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9020 5.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1115 0.9095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5195 2.3331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0791 1.8144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2916 3.1610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.3333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -5.1433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.1433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.9033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.9033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5210 1.5593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 0.8690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -2.9156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 -3.6059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3102 -0.0998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4285 1.1422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -6.3333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8841 4.3369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.6433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1064 4.6756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5430 5.8168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3110 -2.5602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7471 0.3427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 1 17 2 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 2 18 2 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 22 5 1 6 0 0 0 5 50 1 0 0 0 0 23 6 1 6 0 0 0 6 51 1 0 0 0 0 30 7 1 6 0 0 0 26 8 1 1 0 0 0 8 52 1 0 0 0 0 27 9 1 1 0 0 0 9 53 1 0 0 0 0 10 31 1 0 0 0 0 28 11 1 6 0 0 0 11 55 1 0 0 0 0 13 32 1 0 0 0 0 13 58 1 0 0 0 0 14 33 2 0 0 0 0 15 59 1 0 0 0 0 16 60 1 0 0 0 0 19 36 2 0 0 0 0 25 20 1 1 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 33 1 0 0 0 0 21 36 1 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 37 1 0 0 0 0 23 25 1 0 0 0 0 23 38 1 0 0 0 0 24 31 1 1 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 41 1 0 0 0 0 27 29 1 0 0 0 0 27 42 1 0 0 0 0 28 30 1 0 0 0 0 28 43 1 0 0 0 0 29 32 1 1 0 0 0 29 44 1 0 0 0 0 30 45 1 0 0 0 0 31 46 1 0 0 0 0 31 47 1 0 0 0 0 32 48 1 0 0 0 0 32 49 1 0 0 0 0 34 35 2 0 0 0 0 34 54 1 0 0 0 0 35 36 1 0 0 0 0 35 57 1 0 0 0 0 M END $$$$ DR2133 UDP-glucose -OEChem-05042004292D 60 62 0 1 0 0 0 0 0999 V2000 6.0010 -2.0233 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 6.8671 -0.5233 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 8.7036 2.4712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7206 0.0918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1763 1.7086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.0233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -5.0233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.0233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.0233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.0233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6708 2.8882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 -2.0233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 0.3427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0010 -2.0233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 -1.3893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3087 6.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0885 3.5927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4898 4.6108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5127 1.0700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1818 1.8131 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5991 1.4767 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6818 2.6791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -5.0233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -4.5233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -4.5233 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -3.5233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -3.5233 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.0233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0830 3.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5007 4.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9075 5.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9020 5.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1115 0.9095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5195 2.3331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0791 1.8144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2916 3.1610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.3333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -5.1433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.1433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.9033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.9033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5210 1.5593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 0.8690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -2.9156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 -3.6059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3102 -0.0998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4285 1.1422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -6.3333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8841 4.3369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.6433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1064 4.6756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5430 5.8168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3110 -2.5602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7471 0.3427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 1 17 2 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 2 18 2 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 22 5 1 6 0 0 0 5 50 1 0 0 0 0 23 6 1 6 0 0 0 6 51 1 0 0 0 0 30 7 1 6 0 0 0 26 8 1 1 0 0 0 8 52 1 0 0 0 0 27 9 1 6 0 0 0 9 53 1 0 0 0 0 10 31 1 0 0 0 0 28 11 1 6 0 0 0 11 55 1 0 0 0 0 13 32 1 0 0 0 0 13 58 1 0 0 0 0 14 33 2 0 0 0 0 15 59 1 0 0 0 0 16 60 1 0 0 0 0 19 36 2 0 0 0 0 25 20 1 1 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 33 1 0 0 0 0 21 36 1 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 37 1 0 0 0 0 23 25 1 0 0 0 0 23 38 1 0 0 0 0 24 31 1 1 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 41 1 0 0 0 0 27 29 1 0 0 0 0 27 42 1 0 0 0 0 28 30 1 0 0 0 0 28 43 1 0 0 0 0 29 32 1 1 0 0 0 29 44 1 0 0 0 0 30 45 1 0 0 0 0 31 46 1 0 0 0 0 31 47 1 0 0 0 0 32 48 1 0 0 0 0 32 49 1 0 0 0 0 34 35 2 0 0 0 0 34 54 1 0 0 0 0 35 36 1 0 0 0 0 35 57 1 0 0 0 0 M END $$$$ DR2134 UDP-glucuronate -OEChem-05042003582D 59 61 0 1 0 0 0 0 0999 V2000 7.1962 -0.5233 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 6.3301 -2.0233 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 9.0327 2.4712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 0.0918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5054 1.7086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.0233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.0233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.0233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9999 2.8882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 0.3427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -2.0233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -1.3893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 -2.0233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6378 6.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4176 3.5927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8189 4.6108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8418 1.0700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5109 1.8131 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9282 1.4767 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0109 2.6791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -5.0233 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -4.5233 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 -4.5233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5233 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 -3.5233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4121 3.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8298 4.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2366 5.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2311 5.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4406 0.9095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8486 2.3331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4082 1.8144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6300 2.7116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -5.3333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.1433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.2133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 1.5593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 0.8690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.9033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.9033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6393 -0.0998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7576 1.1422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2132 4.3369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -6.3333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.7133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.6433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4355 4.6756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8721 5.8168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.7133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0762 0.3427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6401 -2.5602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 1 18 2 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 2 19 2 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 23 5 1 6 0 0 0 5 49 1 0 0 0 0 24 6 1 6 0 0 0 6 50 1 0 0 0 0 7 30 1 0 0 0 0 31 8 1 6 0 0 0 27 9 1 1 0 0 0 9 52 1 0 0 0 0 28 10 1 6 0 0 0 10 53 1 0 0 0 0 29 11 1 6 0 0 0 11 54 1 0 0 0 0 13 35 1 0 0 0 0 13 57 1 0 0 0 0 14 33 2 0 0 0 0 15 35 2 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 20 37 2 0 0 0 0 26 21 1 1 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 22 33 1 0 0 0 0 22 37 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 38 1 0 0 0 0 24 26 1 0 0 0 0 24 39 1 0 0 0 0 25 30 1 1 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 42 1 0 0 0 0 28 31 1 0 0 0 0 28 43 1 0 0 0 0 29 32 1 0 0 0 0 29 44 1 0 0 0 0 30 45 1 0 0 0 0 30 46 1 0 0 0 0 31 47 1 0 0 0 0 32 35 1 1 0 0 0 32 48 1 0 0 0 0 34 36 2 0 0 0 0 34 51 1 0 0 0 0 36 37 1 0 0 0 0 36 56 1 0 0 0 0 M END $$$$ DR2135 Uridine -OEChem-05042004222D 29 30 0 1 0 0 0 0 0999 V2000 5.0298 -1.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4608 -0.8216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1330 -2.8907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3031 -2.7862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9529 0.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 3.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 0.4571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0868 1.9571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 -1.1307 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7208 -2.0817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2208 -0.5429 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7208 -2.0817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3086 -2.8907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0868 0.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3548 0.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3548 1.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 2.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9734 -1.5691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1085 -1.9847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6684 -0.2614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3332 -1.9847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7514 -3.1625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4795 -3.4867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 -3.4571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8179 0.6471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6676 -3.2878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6238 2.2671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8179 2.2671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 9 2 1 1 0 0 0 2 24 1 0 0 0 0 10 3 1 1 0 0 0 3 25 1 0 0 0 0 4 13 1 0 0 0 0 4 27 1 0 0 0 0 5 14 2 0 0 0 0 6 17 2 0 0 0 0 11 7 1 6 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 6 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 15 16 2 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 M END $$$$ DR2136 Plazomicin -OEChem-05042004092D 89 91 0 1 0 0 0 0 0999 V2000 8.5991 3.4826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.4826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.4826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.4826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 5.4826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1972 4.9826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.2495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.4826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -6.4456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.4826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0992 -0.3835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 6.4826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3312 0.4826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8312 -3.8476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.9826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.4826 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 1.9826 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4651 1.9826 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4651 0.9826 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 0.4826 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 0.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.9826 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3312 5.4826 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4651 4.9826 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1972 4.9826 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1972 3.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8313 -0.3834 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6972 5.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8312 -0.3835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3312 -1.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.4826 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4651 6.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8312 -2.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8313 -2.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -4.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8312 -5.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.6026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.6026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 1.2926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0375 0.0442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 1.0902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5210 0.4000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.3626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 5.7926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 5.6026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.1026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4092 3.4000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8078 4.0902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4792 -0.3835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4091 -0.9204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1412 0.1535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 2.1726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2341 5.5386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0072 6.3855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1603 6.1586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 6.7926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4512 -0.3835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.1726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5072 5.5195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8061 -1.6480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8061 -0.8509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 2.7926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7751 7.5195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 7.2926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1551 6.4456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1413 -2.6524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9512 0.4826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0212 1.0195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 1.5076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 1.5076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8562 -2.5830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8563 -3.3801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 2.9575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 2.9575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4512 -3.8475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.3626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8562 -4.3150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8562 -5.1121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3062 -5.9781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3062 -5.1811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6412 -6.9826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17 1 1 6 0 0 0 23 1 1 6 0 0 0 20 2 1 6 0 0 0 28 2 1 6 0 0 0 3 23 1 0 0 0 0 3 27 1 0 0 0 0 19 4 1 1 0 0 0 4 58 1 0 0 0 0 25 5 1 6 0 0 0 5 64 1 0 0 0 0 26 6 1 1 0 0 0 6 65 1 0 0 0 0 7 28 1 0 0 0 0 7 35 1 0 0 0 0 8 31 2 0 0 0 0 33 9 1 6 0 0 0 9 79 1 0 0 0 0 10 41 1 0 0 0 0 10 89 1 0 0 0 0 18 11 1 1 0 0 0 11 31 1 0 0 0 0 11 52 1 0 0 0 0 21 12 1 1 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 24 13 1 1 0 0 0 13 34 1 0 0 0 0 13 62 1 0 0 0 0 30 14 1 6 0 0 0 14 73 1 0 0 0 0 14 74 1 0 0 0 0 15 38 1 0 0 0 0 15 40 1 0 0 0 0 15 82 1 0 0 0 0 16 39 1 0 0 0 0 16 83 1 0 0 0 0 16 84 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 18 22 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 30 1 0 0 0 0 28 57 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 32 1 0 0 0 0 30 63 1 0 0 0 0 31 33 1 0 0 0 0 32 36 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 37 1 0 0 0 0 33 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 72 1 0 0 0 0 37 39 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 38 77 1 0 0 0 0 38 78 1 0 0 0 0 39 80 1 0 0 0 0 39 81 1 0 0 0 0 40 41 1 0 0 0 0 40 85 1 0 0 0 0 40 86 1 0 0 0 0 41 87 1 0 0 0 0 41 88 1 0 0 0 0 M END $$$$ DR2138 Avibactam -OEChem-05042004312D 28 29 0 1 0 0 0 0 0999 V2000 8.6610 -1.3724 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6610 -1.3724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2858 0.9595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7466 2.3724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6610 -1.3724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6610 -2.3724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6610 -0.3724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0209 0.9684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1610 -0.5064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3817 1.3061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7621 0.0024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2843 1.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5410 -0.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9876 0.6572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7120 -0.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4198 0.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3720 1.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5421 -0.8186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6021 2.4833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6711 2.0429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1352 -1.3320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9577 -1.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2164 1.2335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1372 -0.0718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4209 -0.8515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1494 0.7312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9710 -1.9094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 2 9 1 0 0 0 0 3 16 2 0 0 0 0 4 17 2 0 0 0 0 5 28 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 1 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 1 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 M END $$$$ DR2140 HY-N0040 -OEChem-05042004262D 165172 0 1 0 0 0 0 0999 V2000 6.3980 1.5069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1008 -4.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9941 3.9697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3688 -4.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6304 5.6631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1008 -6.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9495 4.3896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3688 -7.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5635 6.2931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6367 -6.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2221 7.7765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2890 7.1465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2348 -8.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7707 -5.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8329 -7.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8329 -9.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6406 7.6783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1008 -10.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3688 -10.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9030 9.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5616 10.5334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6062 10.1134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0019 0.0170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9980 1.0169 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1378 -0.4864 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1258 -1.5279 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1301 1.5136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0258 -2.0522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9138 -0.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3356 2.4862 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2698 0.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2660 1.0103 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7325 1.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9259 -1.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0384 -3.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3239 2.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1758 -2.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9860 0.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9835 0.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2617 -1.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1008 -3.6833 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6648 3.2279 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1633 -3.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0383 -3.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 12.0234 -2.2170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 0.5237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7691 8.1276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8094 8.9237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1536 -0.8540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2389 -2.4033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2792 -1.6072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5047 1.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4644 1.0538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3507 0.0795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5430 -6.3068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1815 -6.7840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7603 4.2702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9808 -5.2696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4459 -2.8724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6391 5.0455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0522 5.5848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8094 1.7453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4212 -1.7112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6797 2.9023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3853 1.9414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4114 9.7224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5770 9.9919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3075 9.1575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4335 5.1032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0204 4.5639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1039 4.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1869 -3.8919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9682 4.5456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6746 -3.3112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7763 -9.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3659 4.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3638 6.2175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7769 6.7568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2705 -3.8752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4713 -2.9906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8347 -7.6072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1325 4.6799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9589 5.4578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3841 -6.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.7585 2.9391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.1309 0.0265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4263 3.5161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.0192 -2.6361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7273 -6.6896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6605 -8.7233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3602 -4.2316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3162 -3.7424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.1879 0.6899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1068 -8.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.6613 -1.0186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.3305 -0.5856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5874 6.9468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3535 5.8987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.8817 2.4427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.9925 3.3125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1227 3.4233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2179 -5.0285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2618 -4.7769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3834 3.6782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7853 7.1124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.4745 1.0895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 57 1 0 0 0 0 1 67 1 0 0 0 0 2 47 2 0 0 0 0 3 62 2 0 0 0 0 4 71 1 0 0 0 0 4185 1 0 0 0 0 5 66 2 0 0 0 0 6 67 2 0 0 0 0 7 69 2 0 0 0 0 8 71 2 0 0 0 0 9 72 2 0 0 0 0 10 74 2 0 0 0 0 11 82 1 0 0 0 0 11194 1 0 0 0 0 12 77 2 0 0 0 0 13 80 2 0 0 0 0 14 91 2 0 0 0 0 15 98 1 0 0 0 0 15214 1 0 0 0 0 16 93 2 0 0 0 0 17 94 2 0 0 0 0 18 97 2 0 0 0 0 19 98 2 0 0 0 0 20104 2 0 0 0 0 21108 2 0 0 0 0 22110 2 0 0 0 0 23114 1 0 0 0 0 23215 1 0 0 0 0 24114 2 0 0 0 0 25115 1 0 0 0 0 25216 1 0 0 0 0 26115 2 0 0 0 0 27 45 1 0 0 0 0 27 62 1 0 0 0 0 27124 1 0 0 0 0 28 47 1 0 0 0 0 28 49 1 0 0 0 0 28134 1 0 0 0 0 50 29 1 6 0 0 0 29 69 1 0 0 0 0 29146 1 0 0 0 0 56 30 1 6 0 0 0 30 72 1 0 0 0 0 30151 1 0 0 0 0 63 31 1 6 0 0 0 31 66 1 0 0 0 0 31152 1 0 0 0 0 68 32 1 1 0 0 0 32 77 1 0 0 0 0 32159 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 33164 1 0 0 0 0 34 64 1 0 0 0 0 34 97 1 0 0 0 0 34168 1 0 0 0 0 35 74 1 0 0 0 0 35 87 1 0 0 0 0 35172 1 0 0 0 0 36 83 1 0 0 0 0 36 93 1 0 0 0 0 36181 1 0 0 0 0 37 91 1 0 0 0 0 37 96 1 0 0 0 0 37186 1 0 0 0 0 38104 1 0 0 0 0 38105 1 0 0 0 0 38197 1 0 0 0 0 39101 1 0 0 0 0 39108 1 0 0 0 0 39198 1 0 0 0 0 40 94 1 0 0 0 0 40201 1 0 0 0 0 40202 1 0 0 0 0 41106 1 0 0 0 0 41110 1 0 0 0 0 41203 1 0 0 0 0 42 99 1 0 0 0 0 42207 1 0 0 0 0 42208 1 0 0 0 0 43100 1 0 0 0 0 43212 1 0 0 0 0 43213 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 44 48 1 1 0 0 0 44116 1 0 0 0 0 45 47 1 0 0 0 0 45117 1 6 0 0 0 46 71 1 0 0 0 0 46118 1 0 0 0 0 46119 1 0 0 0 0 48120 1 0 0 0 0 48121 1 0 0 0 0 48122 1 0 0 0 0 49 61 1 1 0 0 0 49 67 1 0 0 0 0 49123 1 0 0 0 0 50 54 1 0 0 0 0 50 66 1 0 0 0 0 50125 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 51126 1 0 0 0 0 51127 1 0 0 0 0 52 55 1 0 0 0 0 52128 1 0 0 0 0 52129 1 0 0 0 0 53 58 1 0 0 0 0 53130 1 0 0 0 0 53131 1 0 0 0 0 54 60 1 0 0 0 0 54132 1 0 0 0 0 54133 1 0 0 0 0 55 59 1 0 0 0 0 55135 1 0 0 0 0 55136 1 0 0 0 0 56 57 1 0 0 0 0 56 74 1 0 0 0 0 56137 1 0 0 0 0 57 73 1 6 0 0 0 57138 1 0 0 0 0 58 65 1 0 0 0 0 58139 1 0 0 0 0 58140 1 0 0 0 0 59 69 1 0 0 0 0 59141 1 0 0 0 0 59142 1 0 0 0 0 60 70 1 0 0 0 0 60 76 2 0 0 0 0 61 80 1 0 0 0 0 61143 1 0 0 0 0 61144 1 0 0 0 0 62 64 1 0 0 0 0 63 77 1 0 0 0 0 63 79 1 0 0 0 0 63145 1 0 0 0 0 64 82 1 6 0 0 0 64147 1 0 0 0 0 65 78 1 0 0 0 0 65148 1 0 0 0 0 65149 1 0 0 0 0 68 72 1 0 0 0 0 68 81 1 0 0 0 0 68150 1 0 0 0 0 70 75 1 0 0 0 0 70 84 2 0 0 0 0 73153 1 0 0 0 0 73154 1 0 0 0 0 73155 1 0 0 0 0 75 86 2 0 0 0 0 76156 1 0 0 0 0 78 89 1 0 0 0 0 78157 1 0 0 0 0 78158 1 0 0 0 0 79 94 1 0 0 0 0 79160 1 0 0 0 0 79161 1 0 0 0 0 80 88 1 0 0 0 0 81 98 1 0 0 0 0 81162 1 0 0 0 0 81163 1 0 0 0 0 82165 1 0 0 0 0 82166 1 0 0 0 0 83 85 1 1 0 0 0 83 91 1 0 0 0 0 83167 1 0 0 0 0 84 92 1 0 0 0 0 84169 1 0 0 0 0 85 90 1 0 0 0 0 85170 1 0 0 0 0 85171 1 0 0 0 0 86 95 1 0 0 0 0 86173 1 0 0 0 0 87 93 1 0 0 0 0 87174 1 0 0 0 0 87175 1 0 0 0 0 88100 1 0 0 0 0 88102 2 0 0 0 0 89176 1 0 0 0 0 89177 1 0 0 0 0 89178 1 0 0 0 0 90 99 1 0 0 0 0 90179 1 0 0 0 0 90180 1 0 0 0 0 92 95 2 0 0 0 0 92182 1 0 0 0 0 95184 1 0 0 0 0 96103 1 1 0 0 0 96104 1 0 0 0 0 96183 1 0 0 0 0 97101 1 0 0 0 0 99187 1 0 0 0 0 99188 1 0 0 0 0 100107 2 0 0 0 0 101189 1 0 0 0 0 101190 1 0 0 0 0 102109 1 0 0 0 0 102191 1 0 0 0 0 103114 1 0 0 0 0 103192 1 0 0 0 0 103193 1 0 0 0 0 105110 1 0 0 0 0 105113 1 6 0 0 0 105195 1 0 0 0 0 106108 1 0 0 0 0 106112 1 1 0 0 0 106196 1 0 0 0 0 107111 1 0 0 0 0 107199 1 0 0 0 0 109111 2 0 0 0 0 109200 1 0 0 0 0 111204 1 0 0 0 0 112115 1 0 0 0 0 112205 1 0 0 0 0 112206 1 0 0 0 0 113209 1 0 0 0 0 113210 1 0 0 0 0 113211 1 0 0 0 0 M END $$$$ DR2143 L-histidine -OEChem-05042004232D 20 20 0 1 0 0 0 0 0999 V2000 2.5896 0.4476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1249 -1.1997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7871 -0.8605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4918 1.0656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2871 0.6784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0270 -0.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2839 0.0874 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9781 -0.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3328 -0.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2871 0.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5961 -0.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5384 -0.9634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3181 -1.1291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8735 0.2790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7871 -1.4804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9226 1.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0310 1.4804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0814 1.2572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1858 -0.4643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 20 1 0 0 0 0 2 9 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 15 1 0 0 0 0 7 4 1 1 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 10 2 0 0 0 0 10 16 1 0 0 0 0 11 19 1 0 0 0 0 M END $$$$ DR2144 Flavone -OEChem-05042003522D 27 29 0 0 0 0 0 0 0999 V2000 4.6660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 1.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8612 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 1.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 7 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 9 2 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 12 16 2 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 M END $$$$ DR2145 Fructose 6-phosphate -OEChem-05042004272D 29 28 0 1 0 0 0 0 0999 V2000 3.4030 -0.2500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2130 1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 11 2 1 6 0 0 0 2 22 1 0 0 0 0 12 3 1 1 0 0 0 3 23 1 0 0 0 0 4 14 1 0 0 0 0 13 5 1 6 0 0 0 5 26 1 0 0 0 0 6 15 2 0 0 0 0 7 16 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 M END $$$$ DR2146 Mannose -OEChem-05042003592D 24 24 0 1 0 0 0 0 0999 V2000 4.2690 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5369 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 7 2 1 6 0 0 0 2 20 1 0 0 0 0 8 3 1 1 0 0 0 3 21 1 0 0 0 0 10 4 1 1 0 0 0 4 22 1 0 0 0 0 5 11 1 0 0 0 0 5 23 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 1 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 M END $$$$ DR2147 Pentamycin -OEChem-05042004162D 105105 0 1 0 0 0 0 0999 V2000 12.9292 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9740 -1.7660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1972 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0632 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0632 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3312 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4651 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5991 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8671 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4611 -0.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6002 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2753 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6738 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7297 -1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9326 -1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9327 -1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 -1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 -1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 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0 0 7.2656 -1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6002 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3110 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6910 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2392 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4662 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6192 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4450 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0213 1.4630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14 1 1 1 0 0 0 1 73 1 0 0 0 0 16 2 1 1 0 0 0 2 74 1 0 0 0 0 18 3 1 6 0 0 0 3 75 1 0 0 0 0 19 4 1 1 0 0 0 4 76 1 0 0 0 0 21 5 1 1 0 0 0 5 78 1 0 0 0 0 6 27 1 0 0 0 0 6 33 1 0 0 0 0 24 7 1 1 0 0 0 7 82 1 0 0 0 0 28 8 1 1 0 0 0 8 83 1 0 0 0 0 9 27 2 0 0 0 0 29 10 1 1 0 0 0 10 85 1 0 0 0 0 31 11 1 6 0 0 0 11 92 1 0 0 0 0 35 12 1 6 0 0 0 12 98 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 13 27 1 0 0 0 0 13 48 1 6 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 17 19 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 23 1 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 22 1 0 0 0 0 21 59 1 0 0 0 0 22 24 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 26 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 25 1 0 0 0 0 24 64 1 0 0 0 0 25 28 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 30 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 28 29 1 0 0 0 0 28 69 1 0 0 0 0 29 31 1 0 0 0 0 29 70 1 0 0 0 0 30 32 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 31 34 1 0 0 0 0 31 77 1 0 0 0 0 32 36 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 33 35 1 0 0 0 0 33 37 1 1 0 0 0 33 81 1 0 0 0 0 34 38 1 0 0 0 0 34 39 2 0 0 0 0 35 40 1 0 0 0 0 35 84 1 0 0 0 0 36 86 1 0 0 0 0 36 87 1 0 0 0 0 36 88 1 0 0 0 0 37 89 1 0 0 0 0 37 90 1 0 0 0 0 37 91 1 0 0 0 0 38 93 1 0 0 0 0 38 94 1 0 0 0 0 38 95 1 0 0 0 0 39 41 1 0 0 0 0 39 96 1 0 0 0 0 40 42 2 0 0 0 0 40 97 1 0 0 0 0 41 43 2 0 0 0 0 41 99 1 0 0 0 0 42 44 1 0 0 0 0 42100 1 0 0 0 0 43 45 1 0 0 0 0 43101 1 0 0 0 0 44 46 2 0 0 0 0 44102 1 0 0 0 0 45 47 2 0 0 0 0 45103 1 0 0 0 0 46 47 1 0 0 0 0 46104 1 0 0 0 0 47105 1 0 0 0 0 M END $$$$ DR2148 Hydroxydaidzein -OEChem-05042004192D 30 32 0 0 0 0 0 0 0999 V2000 6.0682 -1.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.9254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 -2.1092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -1.0988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 2.4254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -0.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 0.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 0.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 0.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -1.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -0.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -0.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 1.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 2.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 0.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 1.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 1.5800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4712 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-0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3362 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3362 -5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 0.2154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 3.2742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8003 -1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6663 -1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6663 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2022 -4.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2022 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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3973 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3372 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2033 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2033 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7993 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9332 -3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3372 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8562 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4577 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4702 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9141 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0672 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2942 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3372 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6052 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7993 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0672 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 3.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 1.4171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 -0.1008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.9662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1294 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9353 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 25 1 0 0 0 0 22 2 1 1 0 0 0 2 26 1 0 0 0 0 3 22 1 0 0 0 0 3 27 1 0 0 0 0 18 4 1 6 0 0 0 4 59 1 0 0 0 0 19 5 1 1 0 0 0 5 60 1 0 0 0 0 25 6 1 1 0 0 0 6 29 1 0 0 0 0 20 7 1 6 0 0 0 7 61 1 0 0 0 0 21 8 1 6 0 0 0 8 62 1 0 0 0 0 23 9 1 6 0 0 0 9 63 1 0 0 0 0 24 10 1 1 0 0 0 10 64 1 0 0 0 0 11 30 1 0 0 0 0 11 34 1 0 0 0 0 12 31 2 0 0 0 0 13 35 1 0 0 0 0 13 70 1 0 0 0 0 14 40 1 0 0 0 0 14 71 1 0 0 0 0 15 41 1 0 0 0 0 15 72 1 0 0 0 0 16 43 1 0 0 0 0 16 73 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 1 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 25 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 27 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 1 6 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 32 34 1 0 0 0 0 32 35 2 0 0 0 0 33 37 2 0 0 0 0 33 38 1 0 0 0 0 34 36 2 0 0 0 0 35 39 1 0 0 0 0 36 40 1 0 0 0 0 36 65 1 0 0 0 0 37 41 1 0 0 0 0 37 66 1 0 0 0 0 38 42 2 0 0 0 0 38 67 1 0 0 0 0 39 40 2 0 0 0 0 39 68 1 0 0 0 0 41 43 2 0 0 0 0 42 43 1 0 0 0 0 42 69 1 0 0 0 0 M END $$$$ DR2150 Sialic acid -OEChem-05042004302D 40 40 0 1 0 0 0 0 0999 V2000 5.1350 -0.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.6160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.6160 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1350 0.1160 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4030 0.1160 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4030 -0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6160 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2690 -1.3840 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8671 0.1160 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7690 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.7360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 -0.7763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 -1.4666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 1.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 1.0910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 1.0910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3890 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -1.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0230 3.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 3.7360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 3.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4590 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 0.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 13 1 0 0 0 0 2 30 1 0 0 0 0 3 15 1 0 0 0 0 3 33 1 0 0 0 0 4 16 1 0 0 0 0 4 34 1 0 0 0 0 5 17 1 0 0 0 0 5 35 1 0 0 0 0 6 18 1 0 0 0 0 6 39 1 0 0 0 0 7 19 1 0 0 0 0 7 40 1 0 0 0 0 8 18 2 0 0 0 0 9 20 2 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 28 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 20 21 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 M END $$$$ DR2151 Sucrose -OEChem-05042004212D 45 46 0 1 0 0 0 0 0999 V2000 5.8671 0.7306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1271 1.9906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 3.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5613 1.0907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3991 2.9688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.7306 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1761 1.6816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3671 2.2694 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5580 1.6816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -0.7694 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -1.7694 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -2.2694 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -1.7694 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -0.7694 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8181 0.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6070 1.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6145 1.2432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9195 2.5509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1196 1.2432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5270 -0.1259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3067 0.0399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9874 1.9690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5207 1.3767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 0.2055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 0.2055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2560 2.5971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9040 3.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1509 0.8991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8094 3.1604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 12 2 1 6 0 0 0 16 2 1 6 0 0 0 3 16 1 0 0 0 0 3 20 1 0 0 0 0 13 4 1 6 0 0 0 4 38 1 0 0 0 0 14 5 1 1 0 0 0 5 39 1 0 0 0 0 17 6 1 6 0 0 0 6 40 1 0 0 0 0 18 7 1 1 0 0 0 7 41 1 0 0 0 0 19 8 1 6 0 0 0 8 42 1 0 0 0 0 9 21 1 0 0 0 0 9 43 1 0 0 0 0 10 22 1 0 0 0 0 10 44 1 0 0 0 0 11 23 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 15 22 1 6 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 27 1 0 0 0 0 17 18 1 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 19 20 1 0 0 0 0 19 30 1 0 0 0 0 20 23 1 1 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 M END $$$$ DR2152 Xylose -OEChem-05042003552D 20 20 0 1 0 0 0 0 0999 V2000 5.1350 -0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.1550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 0.6550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -0.8450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 0.1550 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2690 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -1.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -1.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 6 2 1 6 0 0 0 2 17 1 0 0 0 0 7 3 1 1 0 0 0 3 18 1 0 0 0 0 8 4 1 1 0 0 0 4 19 1 0 0 0 0 5 9 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 M END $$$$ DR2153 Phloroglucinol -OEChem-05042004072D 15 15 0 0 0 0 0 0 0999 V2000 3.7320 1.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 13 1 0 0 0 0 2 5 1 0 0 0 0 2 14 1 0 0 0 0 3 6 1 0 0 0 0 3 15 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 M END $$$$ DR2154 RTR-001007 -OEChem-05042004162D 37 38 0 0 0 0 0 0 0999 V2000 6.0010 0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 5.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0791 1.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4776 2.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 2.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 1.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 3.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 5.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 6.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -5.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 18 1 0 0 0 0 2 17 1 0 0 0 0 2 36 1 0 0 0 0 3 19 1 0 0 0 0 3 37 1 0 0 0 0 4 18 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 9 12 2 0 0 0 0 9 27 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 13 2 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 17 1 0 0 0 0 14 31 1 0 0 0 0 15 20 2 0 0 0 0 15 32 1 0 0 0 0 16 21 2 0 0 0 0 16 33 1 0 0 0 0 17 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 M END $$$$ DR2156 D-fructose -OEChem-05042004032D 24 24 0 1 0 0 0 0 0999 V2000 5.1350 -0.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.5205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -1.3865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.4795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.4795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.2526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.0205 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -0.5205 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4030 0.9795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 1.4795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 0.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 -1.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.6405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.5995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 1.7895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 0.8718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 1.5621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2940 -0.9880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2940 -1.7851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3890 -1.3865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.0995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 2.7895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9590 -2.7895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 7 2 1 1 0 0 0 2 20 1 0 0 0 0 3 8 1 0 0 0 0 3 21 1 0 0 0 0 9 4 1 6 0 0 0 4 22 1 0 0 0 0 10 5 1 6 0 0 0 5 23 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 M END $$$$ DR2158 Neomycin -OEChem-05042004292D 88 91 0 1 0 0 0 0 0999 V2000 7.0888 0.6070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2644 2.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 -0.2020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.7409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0998 0.8160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2825 3.6263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.7409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7611 -1.4621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7095 1.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9186 3.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.7409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4978 -0.7930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.7409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9677 4.2376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2863 2.6431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8824 1.0494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.7409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2141 5.4343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.7409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6821 1.5205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2699 2.3295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8631 3.2431 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6876 1.6251 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2808 2.5386 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8686 3.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 -0.2020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 -1.7409 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8100 -1.1531 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1920 -1.1531 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1779 2.6317 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9870 2.0440 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9005 2.4507 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -3.2409 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0050 3.4452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1960 4.0330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -4.2409 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -4.7409 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2410 -1.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.2409 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -3.2409 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3005 5.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3177 1.0189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6343 2.8311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4755 3.3401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0710 1.6899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0286 3.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0395 3.9436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3114 3.6194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1134 -0.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5535 -2.0224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2485 -0.7147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7536 -0.7147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1131 2.0152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4885 1.6795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8357 1.8341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.6209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4661 4.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5341 4.4898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0698 4.0618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6944 4.3974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0341 3.2095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9219 2.1415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -3.9309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4832 0.8808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -5.0509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7524 -1.8438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5320 -2.0095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.8609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.6209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2219 -1.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1505 5.6291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6820 4.9843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3840 0.6850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3160 0.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -2.6332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 -3.3235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.3609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -4.4309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2759 2.1151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4202 3.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -6.0509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6267 -0.1865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.4309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2789 6.0509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7157 5.0698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0739 -1.4309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20 1 1 6 0 0 0 26 1 1 1 0 0 0 21 2 1 1 0 0 0 30 2 1 1 0 0 0 3 26 1 0 0 0 0 3 29 1 0 0 0 0 27 4 1 6 0 0 0 33 4 1 6 0 0 0 23 5 1 1 0 0 0 5 65 1 0 0 0 0 6 30 1 0 0 0 0 6 35 1 0 0 0 0 7 33 1 0 0 0 0 7 40 1 0 0 0 0 28 8 1 6 0 0 0 8 71 1 0 0 0 0 32 9 1 6 0 0 0 9 80 1 0 0 0 0 34 10 1 1 0 0 0 10 81 1 0 0 0 0 37 11 1 1 0 0 0 11 82 1 0 0 0 0 12 38 1 0 0 0 0 12 83 1 0 0 0 0 39 13 1 6 0 0 0 13 84 1 0 0 0 0 22 14 1 6 0 0 0 14 58 1 0 0 0 0 14 59 1 0 0 0 0 24 15 1 6 0 0 0 15 62 1 0 0 0 0 15 63 1 0 0 0 0 31 16 1 1 0 0 0 16 74 1 0 0 0 0 16 75 1 0 0 0 0 36 17 1 6 0 0 0 17 78 1 0 0 0 0 17 79 1 0 0 0 0 18 41 1 0 0 0 0 18 85 1 0 0 0 0 18 86 1 0 0 0 0 19 42 1 0 0 0 0 19 87 1 0 0 0 0 19 88 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 38 1 1 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 32 34 1 0 0 0 0 32 56 1 0 0 0 0 33 36 1 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 41 1 6 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 37 39 1 0 0 0 0 37 66 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 39 40 1 0 0 0 0 39 69 1 0 0 0 0 40 42 1 6 0 0 0 40 70 1 0 0 0 0 41 72 1 0 0 0 0 41 73 1 0 0 0 0 42 76 1 0 0 0 0 42 77 1 0 0 0 0 M END $$$$ DR2159 AS-35335 -OEChem-05042004162D 53 56 0 1 0 0 0 0 0999 V2000 5.1350 -1.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.7857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.2143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2308 1.2112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9889 4.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.2143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.7857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.2857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -2.7857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -2.7857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -1.7857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -1.7857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0910 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8831 2.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0830 2.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9851 3.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.4057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -0.8107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -0.8107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.9057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.9057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4236 3.0596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.8343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5449 3.0707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.4057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6904 1.5150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4532 4.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.8343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.4057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 17 2 1 1 0 0 0 2 19 1 0 0 0 0 13 3 1 1 0 0 0 3 41 1 0 0 0 0 14 4 1 6 0 0 0 4 42 1 0 0 0 0 15 5 1 6 0 0 0 5 43 1 0 0 0 0 6 18 1 0 0 0 0 6 44 1 0 0 0 0 7 20 1 0 0 0 0 7 23 1 0 0 0 0 8 21 2 0 0 0 0 9 25 1 0 0 0 0 9 50 1 0 0 0 0 10 30 1 0 0 0 0 10 51 1 0 0 0 0 11 31 1 0 0 0 0 11 52 1 0 0 0 0 12 33 1 0 0 0 0 12 53 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 1 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 45 1 0 0 0 0 27 31 1 0 0 0 0 27 46 1 0 0 0 0 28 32 2 0 0 0 0 28 47 1 0 0 0 0 29 30 2 0 0 0 0 29 48 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 49 1 0 0 0 0 M END $$$$ DR2160 Inositol -OEChem-05042004292D 24 24 0 0 0 0 0 0 0999 V2000 6.0010 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 19 1 0 0 0 0 2 8 1 0 0 0 0 2 20 1 0 0 0 0 3 9 1 0 0 0 0 3 21 1 0 0 0 0 4 10 1 0 0 0 0 4 22 1 0 0 0 0 5 11 1 0 0 0 0 5 23 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 M END $$$$ DR2161 Unifac-6550 -OEChem-05042004152D 52 51 0 0 0 0 0 0 0999 V2000 2.5369 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 -3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 -3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 -3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 -3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8078 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4092 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7206 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1191 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5866 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9851 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9417 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5432 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9851 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5866 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6002 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6002 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7751 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1551 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 52 1 0 0 0 0 2 18 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 18 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 15 2 0 0 0 0 12 39 1 0 0 0 0 13 17 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 20 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 19 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 19 2 0 0 0 0 17 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 M END $$$$ DR2164 Penicillin G -OEChem-05042004212D 41 43 0 1 0 0 0 0 0999 V2000 9.2365 1.2974 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5715 -0.7243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8764 -2.0149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5236 -1.4796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3442 0.4788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2854 -0.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5715 1.7011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2854 0.9884 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8242 0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2365 -0.3207 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2771 0.9925 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2771 -0.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6333 1.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6333 -0.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5455 -1.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6050 1.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8994 2.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9329 1.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2273 2.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6721 0.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2608 2.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7056 0.6737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1542 1.8282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7981 -0.7591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7041 0.7558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9977 0.5746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1349 1.4406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2688 1.5777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2688 -0.6010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1349 -0.4639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9977 0.4022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7332 2.2996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0679 -2.6045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4080 2.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6385 2.7152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3890 3.2031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1096 0.4913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8233 2.7870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 0.0752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4008 1.2230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 12 2 0 0 0 0 3 15 1 0 0 0 0 3 34 1 0 0 0 0 4 15 2 0 0 0 0 5 16 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 11 7 1 1 0 0 0 7 16 1 0 0 0 0 7 33 1 0 0 0 0 8 11 1 0 0 0 0 8 24 1 6 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 6 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 38 1 0 0 0 0 21 23 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 M END $$$$ DR2165 GW9662 -OEChem-05042004242D 28 29 0 0 0 0 0 0 0999 V2000 2.0000 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 9 2 0 0 0 0 3 6 1 0 0 0 0 4 6 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 21 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 11 2 0 0 0 0 8 20 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 17 1 0 0 0 0 15 24 1 0 0 0 0 16 18 2 0 0 0 0 16 25 1 0 0 0 0 17 19 2 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 M CHG 2 3 -1 6 1 M END $$$$ DR2167 Amikacin -OEChem-05042004082D 83 85 0 1 0 0 0 0 0999 V2000 9.8671 0.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.6446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 -1.6446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8671 -1.6446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8671 0.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.6446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8671 -3.3766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.6446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.6446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 3.5516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 -3.3766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.8195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 1.8195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8671 0.0875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8671 -1.6446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.1446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3671 4.4176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 0.0875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3671 -0.7785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3671 0.9535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3671 -0.7785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8671 0.0875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3671 0.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3671 -0.7785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -2.1446 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3671 -0.7785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8671 -1.6446 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 -3.1446 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3671 -2.5106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -3.6446 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3671 -2.5106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -3.1446 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -2.1446 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3671 2.6856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8671 -3.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.6446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 2.6856 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8671 3.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8671 3.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1771 0.6244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6771 -1.3155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0571 1.4905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9871 -0.7785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5571 -0.4494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4747 1.5641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7844 1.1656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7471 -0.7785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4871 1.8195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9871 -0.7785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1771 -2.1815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.7646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5571 0.6244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5571 -0.4494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0571 -3.0475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.9546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7471 -2.5106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5571 -2.1815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.7646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7594 -3.9872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4497 -3.5887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -1.1696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -1.1696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1771 -2.1815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1771 -1.1076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6771 2.1486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4871 0.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5571 -3.9135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.9546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4497 3.7636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7594 4.1622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.7646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5571 -3.9135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2471 1.8195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2844 3.3395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9747 2.9410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7471 4.4176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6771 4.9546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19 1 1 6 0 0 0 25 1 1 6 0 0 0 20 2 1 6 0 0 0 26 2 1 6 0 0 0 22 3 1 1 0 0 0 3 59 1 0 0 0 0 4 25 1 0 0 0 0 4 32 1 0 0 0 0 5 26 1 0 0 0 0 5 34 1 0 0 0 0 27 6 1 6 0 0 0 6 69 1 0 0 0 0 29 7 1 6 0 0 0 7 70 1 0 0 0 0 30 8 1 6 0 0 0 8 71 1 0 0 0 0 31 9 1 1 0 0 0 9 72 1 0 0 0 0 33 10 1 6 0 0 0 10 73 1 0 0 0 0 11 35 2 0 0 0 0 12 36 1 0 0 0 0 12 78 1 0 0 0 0 38 13 1 1 0 0 0 13 79 1 0 0 0 0 21 14 1 1 0 0 0 14 35 1 0 0 0 0 14 50 1 0 0 0 0 23 15 1 1 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 28 16 1 1 0 0 0 16 66 1 0 0 0 0 16 67 1 0 0 0 0 17 37 1 0 0 0 0 17 76 1 0 0 0 0 17 77 1 0 0 0 0 18 40 1 0 0 0 0 18 82 1 0 0 0 0 18 83 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 42 1 0 0 0 0 21 24 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 26 29 1 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 28 30 1 0 0 0 0 28 52 1 0 0 0 0 29 31 1 0 0 0 0 29 53 1 0 0 0 0 30 32 1 0 0 0 0 30 56 1 0 0 0 0 31 33 1 0 0 0 0 31 57 1 0 0 0 0 32 36 1 1 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 37 1 1 0 0 0 34 61 1 0 0 0 0 35 38 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 38 39 1 0 0 0 0 38 68 1 0 0 0 0 39 40 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 40 80 1 0 0 0 0 40 81 1 0 0 0 0 M END $$$$ DR2170 Vancomycin -OEChem-05042003562D 176185 0 1 0 0 0 0 0999 V2000 9.5173 0.3451 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.8967 0.5349 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.1153 -5.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2493 -3.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5173 -1.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2493 -7.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5173 -4.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2493 -1.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7852 -3.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9192 -2.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5173 -0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9814 -0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1166 3.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5173 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0872 1.0862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0190 0.5258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5822 1.8498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9192 3.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1775 2.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1213 1.8274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8474 6.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0655 4.2592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7134 7.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8202 4.9436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6916 3.5352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1775 7.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8833 -7.0210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3833 2.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9814 2.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7852 2.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5795 2.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3461 3.0521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.3115 3.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 3.2416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8407 5.4840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3833 -6.1550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2493 -6.6550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3833 -5.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2493 -4.6550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1153 -6.1550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3833 -3.1550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5173 -3.6550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3833 -6.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6512 -3.1550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3833 -2.1550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6512 -2.1550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9814 -6.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7852 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2493 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3833 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1153 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3833 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1153 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2493 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2493 2.3450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1153 2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6512 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8474 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5173 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8474 2.8450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6512 2.8450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6512 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7852 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8474 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7134 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0532 1.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0532 2.3450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9192 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4455 1.3450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.5794 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4455 2.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7852 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9192 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7134 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5794 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8474 3.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7134 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3924 3.8109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9192 2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 3.5004 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.3115 2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9318 4.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7134 4.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 2.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 5.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9814 4.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7134 5.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4455 4.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.5795 5.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4455 5.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0995 4.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8474 5.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9814 5.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 6.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 4.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5795 6.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3115 5.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4600 4.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3115 6.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4455 7.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7124 -6.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1712 -4.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7727 -5.2626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7124 -4.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6523 -5.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3833 -3.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9803 -3.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3833 -5.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7633 -6.1550 0.0000 H 0 0 0 0 0 0 0 0 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0 0 8.9282 -1.1980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8104 3.0287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.1980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3020 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.1962 -1.1980 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3301 -0.6980 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.1962 0.8020 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.0622 -0.6980 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.0622 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1221 1.7417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7952 2.8551 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1373 1.9154 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3301 -2.6980 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4380 3.6211 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3301 -3.6980 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 -2.6980 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 -4.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4229 3.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1980 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6720 4.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1677 2.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.5080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.3880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7212 1.2006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.3880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 0.1944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 0.8846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7236 1.2668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5832 3.4377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5267 2.0230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.3180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -4.6729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -4.6729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0334 3.5551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4229 4.0675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -3.5903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -4.2806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1488 1.8494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1396 2.2167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.8880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.8180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.8880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.8180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0705 4.7388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1970 4.6624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2735 3.7890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5984 3.6113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.8180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.8880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7065 0.5667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1943 4.8180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -1.1980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 -1.1980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6927 2.6612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7691 1.7877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6426 1.8641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.6610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 2 22 1 0 0 0 0 3 15 1 0 0 0 0 3 57 1 0 0 0 0 4 19 1 0 0 0 0 4 27 1 0 0 0 0 5 22 1 0 0 0 0 5 25 1 0 0 0 0 6 21 1 0 0 0 0 6 65 1 0 0 0 0 7 23 1 0 0 0 0 7 66 1 0 0 0 0 8 16 1 0 0 0 0 8 53 1 0 0 0 0 8 54 1 0 0 0 0 9 17 1 0 0 0 0 9 55 1 0 0 0 0 9 56 1 0 0 0 0 10 20 1 0 0 0 0 10 32 1 0 0 0 0 10 62 1 0 0 0 0 11 24 1 0 0 0 0 11 63 1 0 0 0 0 11 64 1 0 0 0 0 12 29 1 0 0 0 0 12 33 1 0 0 0 0 12 70 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 27 1 0 0 0 0 23 30 1 0 0 0 0 24 26 1 0 0 0 0 24 45 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 25 46 1 0 0 0 0 26 28 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 31 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 M END $$$$ DR2175 Kanamycin -OEChem-05042004222D 69 71 0 1 0 0 0 0 0999 V2000 5.3100 1.1545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0420 -1.8455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 -0.8455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 2.8865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 -1.8455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 1.1545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0420 -3.8455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 4.6186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 -4.8455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5780 -3.8455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3100 4.6186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5420 2.0205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7741 -0.8455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.8865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7119 -2.3455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1760 0.6545 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0420 -0.8455 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1760 -0.3455 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0420 1.1545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9081 -0.3455 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9081 0.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 2.0205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1760 -2.3455 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8100 2.0205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3100 2.8865 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1760 -3.3455 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8100 3.7526 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3100 -3.8455 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8100 3.7526 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4440 -3.3455 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4440 -2.3455 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5780 -1.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 4.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1760 1.2745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5790 -1.1555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1760 -0.9655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6036 1.5929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4450 -0.0355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5187 0.5468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1201 1.2371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.4836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1760 -1.7255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 2.0205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.4235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1760 -3.9655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 4.2895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7731 -4.1555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4300 3.7526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1620 2.0205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2320 2.5574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3110 -0.5355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7741 -1.4655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9070 -3.0355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4440 -1.7255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7731 -0.5355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9765 -1.3706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1794 -1.3706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4177 5.2292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7274 4.8306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.4235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 1.1545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0420 -4.4655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 5.1555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7731 -5.1555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5780 -4.4655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 -2.0355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7119 -2.9655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6200 5.1555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16 1 1 1 0 0 0 22 1 1 6 0 0 0 17 2 1 1 0 0 0 23 2 1 6 0 0 0 18 3 1 6 0 0 0 3 55 1 0 0 0 0 4 22 1 0 0 0 0 4 29 1 0 0 0 0 5 23 1 0 0 0 0 5 31 1 0 0 0 0 24 6 1 6 0 0 0 6 62 1 0 0 0 0 26 7 1 6 0 0 0 7 63 1 0 0 0 0 27 8 1 6 0 0 0 8 64 1 0 0 0 0 28 9 1 1 0 0 0 9 65 1 0 0 0 0 30 10 1 6 0 0 0 10 66 1 0 0 0 0 11 33 1 0 0 0 0 11 69 1 0 0 0 0 19 12 1 6 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 20 13 1 6 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 25 14 1 1 0 0 0 14 60 1 0 0 0 0 14 61 1 0 0 0 0 15 32 1 0 0 0 0 15 67 1 0 0 0 0 15 68 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 26 1 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 27 1 0 0 0 0 25 44 1 0 0 0 0 26 28 1 0 0 0 0 26 45 1 0 0 0 0 27 29 1 0 0 0 0 27 46 1 0 0 0 0 28 30 1 0 0 0 0 28 47 1 0 0 0 0 29 33 1 1 0 0 0 29 48 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 31 32 1 1 0 0 0 31 54 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 M END $$$$ DR2177 Ampicillin -OEChem-05042004232D 43 45 0 1 0 0 0 0 0999 V2000 9.2365 0.8209 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5715 -1.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8764 -2.4913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5236 -1.9561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3442 0.0024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2854 -0.4881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5715 1.2246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1602 2.6417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2854 0.5119 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8242 0.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2365 -0.7971 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2771 0.5160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2771 -0.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6333 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6333 -0.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5455 -1.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6050 0.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8994 1.6763 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9329 1.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2273 2.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6721 0.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2608 1.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7056 0.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1542 1.3517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7981 -1.2356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7041 0.2793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9977 0.0981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1349 0.9641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2688 1.1012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2688 -1.0775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1349 -0.9403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9977 -0.0743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7332 1.8231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4619 2.1156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0679 -3.0810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7227 3.0810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7594 2.8009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3890 2.7266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1096 0.0148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8233 2.3105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 -0.4013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4008 0.7466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 13 2 0 0 0 0 3 16 1 0 0 0 0 3 36 1 0 0 0 0 4 16 2 0 0 0 0 5 17 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 12 7 1 1 0 0 0 7 17 1 0 0 0 0 7 34 1 0 0 0 0 18 8 1 1 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 12 1 0 0 0 0 9 25 1 6 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 6 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 39 1 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END $$$$ DR2178 Cephalothin -OEChem-05042004222D 42 44 0 1 0 0 0 0 0999 V2000 6.3301 -1.5407 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.9089 -1.0155 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9101 0.6720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.0407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1373 -0.5312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.9593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9101 -1.7534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0407 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2044 -1.0449 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2044 -0.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8765 -1.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5822 -2.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5486 -1.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3245 -2.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1643 -2.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9075 -1.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4145 -1.8622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9654 -1.6170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.9331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.6234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7484 -2.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.9342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 0.9342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0736 -2.5598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8431 -2.7676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2908 -3.1983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7427 -2.2597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2986 -0.5889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.5777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 16 1 0 0 0 0 2 21 1 0 0 0 0 2 25 1 0 0 0 0 3 13 2 0 0 0 0 4 17 1 0 0 0 0 4 22 1 0 0 0 0 5 19 1 0 0 0 0 5 36 1 0 0 0 0 6 18 2 0 0 0 0 7 19 2 0 0 0 0 8 22 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 12 10 1 1 0 0 0 10 18 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 6 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 23 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 25 2 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 M END $$$$ DR2179 Nitrobenzodiazepine -OEChem-05042004022D 21 22 0 0 0 0 0 0 0999 V2000 2.0000 1.1682 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9088 -0.8213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9339 -0.5987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.3022 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.6906 0.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6906 -0.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9088 1.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5846 1.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5846 -0.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4906 0.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4906 -0.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9339 1.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 2.0302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5774 1.9568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5774 -1.3524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 -1.4257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0264 1.1351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0264 -0.5307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5473 1.6879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 18 1 0 0 0 0 4 14 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 8 13 2 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 M CHG 2 1 -1 5 1 M END $$$$ DR2180 SN-38G -OEChem-05042004112D 69 74 0 1 0 0 0 0 0999 V2000 5.1350 -3.3310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.3310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 5.9355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3086 5.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -6.3310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -5.3310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -5.3310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4202 3.4305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0587 6.6410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.8310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.3310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0141 2.4190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9038 0.8469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0191 2.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6693 0.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4118 1.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8462 4.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2250 4.8787 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8104 1.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.3310 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 -4.8310 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8412 4.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.8310 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6813 -0.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4352 3.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8310 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4252 3.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8310 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7866 -0.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4200 4.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2839 5.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8918 -0.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5512 -0.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6458 5.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7990 -1.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9476 -0.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5313 3.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9351 -1.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4133 -0.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7731 1.0041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9508 1.8143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.6410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.4511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.2110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8182 3.0691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.2110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1444 4.8408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8252 4.1104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7918 4.7296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7213 5.5248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1563 -1.1598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9533 -1.1536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3384 -2.0940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4155 -0.3914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9152 3.2226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6003 2.6754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1475 3.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8096 4.9113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3958 -2.0940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -6.6410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -5.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -5.9511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7274 -0.7097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9478 0.1390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0992 0.3594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 28 1 0 0 0 0 26 2 1 1 0 0 0 2 36 1 0 0 0 0 3 31 1 0 0 0 0 3 34 1 0 0 0 0 18 4 1 6 0 0 0 4 61 1 0 0 0 0 20 5 1 1 0 0 0 5 63 1 0 0 0 0 21 6 1 6 0 0 0 6 64 1 0 0 0 0 23 7 1 6 0 0 0 7 65 1 0 0 0 0 8 27 2 0 0 0 0 9 34 2 0 0 0 0 10 39 1 0 0 0 0 10 69 1 0 0 0 0 11 39 2 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 27 1 0 0 0 0 13 19 2 0 0 0 0 13 32 1 0 0 0 0 14 19 1 0 0 0 0 14 25 2 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 24 2 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 17 25 1 0 0 0 0 18 30 1 0 0 0 0 18 34 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 44 1 0 0 0 0 21 26 1 0 0 0 0 21 45 1 0 0 0 0 22 27 1 0 0 0 0 22 31 1 0 0 0 0 23 28 1 0 0 0 0 23 46 1 0 0 0 0 24 29 1 0 0 0 0 24 33 1 0 0 0 0 25 48 1 0 0 0 0 26 47 1 0 0 0 0 28 39 1 1 0 0 0 28 49 1 0 0 0 0 29 32 2 0 0 0 0 29 35 1 0 0 0 0 30 38 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 32 37 1 0 0 0 0 33 41 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 35 36 2 0 0 0 0 35 56 1 0 0 0 0 36 40 1 0 0 0 0 37 40 2 0 0 0 0 37 57 1 0 0 0 0 38 58 1 0 0 0 0 38 59 1 0 0 0 0 38 60 1 0 0 0 0 40 62 1 0 0 0 0 41 66 1 0 0 0 0 41 67 1 0 0 0 0 41 68 1 0 0 0 0 M END $$$$ DR2185 Misonidazole -OEChem-05042004032D 25 25 0 1 0 0 0 0 0999 V2000 2.5369 0.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7722 2.1785 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.2370 0.5312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.2306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 2.7694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0291 1.5094 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2690 0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.2694 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4030 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0780 1.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4600 1.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 -0.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 0.3382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.3506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 -1.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 -1.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8703 1.6268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4046 3.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9169 -2.7694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1569 -2.7694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 21 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 7 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 11 2 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 M CHG 2 3 -1 7 1 M END $$$$ DR2187 Nizatidine -OEChem-05042004052D 42 42 0 0 0 0 0 0 0999 V2000 8.0337 -0.7098 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.0369 -0.1189 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0615 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.1590 1.3487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0401 -0.7098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5369 -1.6577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 -0.6587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 0.9886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.3705 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 12.2970 -1.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3459 -1.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 -1.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7279 -1.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7768 -1.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3395 -0.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0369 -0.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9912 -1.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8322 0.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 0.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1100 1.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0059 -1.9264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7855 -1.7606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5940 -1.4005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3737 -1.5662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8280 0.0320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0484 0.1977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2882 -1.7606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0679 -1.9264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6724 0.3827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2595 -1.2652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7996 -1.6085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5808 -1.2104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1827 -0.4292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4386 0.3972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7033 0.8748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2257 0.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4428 1.1802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5653 -0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5249 2.1184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6493 2.0726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6952 1.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 3 9 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 11 2 0 0 0 0 6 13 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 7 31 1 0 0 0 0 8 19 1 0 0 0 0 8 21 1 0 0 0 0 8 38 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 12 15 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 30 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 M CHG 2 3 -1 9 1 M END $$$$ DR2188 BRN-0064479 -OEChem-05042004162D 51 54 0 1 0 0 0 0 0999 V2000 5.1350 -2.7819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.7819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.7819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.7819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.7819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.2819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6230 0.2806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1208 0.2973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0308 1.7906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7782 5.7839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.7819 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -4.2819 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -4.2819 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -3.2819 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -3.2819 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -2.7819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.7819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7671 -1.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9670 -1.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7551 -0.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8910 0.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9790 -0.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8948 1.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7628 1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6269 1.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7666 2.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9026 3.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6346 3.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9064 4.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6384 4.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7744 4.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.9019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.9019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -3.5919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -2.3069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -2.3069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.0919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -5.4019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -5.4019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3064 -1.5634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4277 -1.5634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1650 1.5886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 -0.0044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3644 2.9794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1703 2.9686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3707 4.5994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1766 4.5885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3163 6.0919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 15 2 1 1 0 0 0 2 17 1 0 0 0 0 11 3 1 1 0 0 0 3 39 1 0 0 0 0 12 4 1 6 0 0 0 4 40 1 0 0 0 0 13 5 1 6 0 0 0 5 41 1 0 0 0 0 6 16 1 0 0 0 0 6 42 1 0 0 0 0 7 20 1 0 0 0 0 7 25 1 0 0 0 0 8 22 1 0 0 0 0 8 46 1 0 0 0 0 9 23 2 0 0 0 0 10 31 1 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 1 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 43 1 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 47 1 0 0 0 0 28 30 2 0 0 0 0 28 48 1 0 0 0 0 29 31 2 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 M END $$$$ DR2192 Dithiazoline -OEChem-05042003592D 8 8 0 0 0 0 0 0 0999 V2000 3.6180 -0.1816 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -0.7694 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 0.8983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 1.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9446 1.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 M END $$$$ DR2201 Pyrocatechol -OEChem-05042004042D 14 14 0 0 0 0 0 0 0999 V2000 4.2690 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 13 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 M END $$$$ DR2205 Quinone -OEChem-05042004132D 12 12 0 0 0 0 0 0 0999 V2000 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 M END $$$$ DR2206 DB-041901 -OEChem-05042004152D 100107 0 1 0 0 0 0 0999 V2000 6.8671 -3.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4454 3.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1774 3.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -5.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4454 5.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -6.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1774 6.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -5.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9095 5.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6158 -3.4998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6967 3.4998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3636 -3.5546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9488 3.5546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.0141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7755 4.0141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0428 -1.0233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2697 1.0233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1883 0.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1241 -0.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6504 -0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.6620 0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7787 -0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5338 0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5106 -1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8018 1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7671 -1.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5453 1.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4991 -2.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8134 2.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6273 -2.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6851 2.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.0141 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.3114 5.0141 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0010 -4.0141 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.3114 4.0141 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1350 -5.5141 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 12.1774 5.5141 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2690 -5.0141 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 13.0435 5.0141 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8671 -2.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4454 2.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.0141 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 13.0435 4.0141 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8910 -0.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4215 0.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4107 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9018 0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3868 -2.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9257 2.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9670 -1.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3454 1.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9790 -0.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3334 0.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3108 -1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0017 1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2987 -2.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0137 2.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9095 3.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1806 -0.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1318 0.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1171 -0.1838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1953 0.1838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.6341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7745 4.7041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -4.3241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3114 3.3941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.8241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6405 5.8241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.6341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0435 5.6341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0435 3.3941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9053 0.1749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4071 -0.1749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4107 0.1343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9018 -0.1343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4277 -2.2957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8848 2.2957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4470 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8655 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -3.0392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -3.0392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5110 3.0392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3080 3.0392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8308 -2.3697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4816 2.3697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -6.1341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4454 6.1341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.8241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7144 6.8241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -6.1341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9095 6.1341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8933 -3.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4192 3.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3124 3.7041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5821 -0.7174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2745 1.6433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 1 41 1 0 0 0 0 2 36 1 0 0 0 0 2 42 1 0 0 0 0 3 35 1 0 0 0 0 3 43 1 0 0 0 0 4 36 1 0 0 0 0 4 44 1 0 0 0 0 5 33 1 0 0 0 0 5 89 1 0 0 0 0 6 34 1 0 0 0 0 6 90 1 0 0 0 0 7 37 1 0 0 0 0 7 91 1 0 0 0 0 8 38 1 0 0 0 0 8 92 1 0 0 0 0 9 39 1 0 0 0 0 9 93 1 0 0 0 0 10 40 1 0 0 0 0 10 94 1 0 0 0 0 11 31 2 0 0 0 0 12 32 2 0 0 0 0 13 49 1 0 0 0 0 13 95 1 0 0 0 0 14 50 1 0 0 0 0 14 96 1 0 0 0 0 15 59 1 0 0 0 0 15 97 1 0 0 0 0 16 60 1 0 0 0 0 16 98 1 0 0 0 0 17 61 1 0 0 0 0 17 99 1 0 0 0 0 18 62 1 0 0 0 0 18100 1 0 0 0 0 19 61 2 0 0 0 0 20 62 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 21 63 1 0 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 22 64 1 0 0 0 0 23 27 2 0 0 0 0 23 45 1 0 0 0 0 24 28 2 0 0 0 0 24 46 1 0 0 0 0 25 29 2 0 0 0 0 25 47 1 0 0 0 0 26 30 2 0 0 0 0 26 48 1 0 0 0 0 27 31 1 0 0 0 0 27 41 1 0 0 0 0 28 32 1 0 0 0 0 28 42 1 0 0 0 0 29 31 1 0 0 0 0 29 49 1 0 0 0 0 30 32 1 0 0 0 0 30 50 1 0 0 0 0 33 35 1 0 0 0 0 33 37 1 0 0 0 0 33 65 1 0 0 0 0 34 36 1 0 0 0 0 34 38 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 37 39 1 0 0 0 0 37 69 1 0 0 0 0 38 40 1 0 0 0 0 38 70 1 0 0 0 0 39 43 1 0 0 0 0 39 71 1 0 0 0 0 40 44 1 0 0 0 0 40 72 1 0 0 0 0 41 51 2 0 0 0 0 42 52 2 0 0 0 0 43 59 1 0 0 0 0 43 73 1 0 0 0 0 44 60 1 0 0 0 0 44 74 1 0 0 0 0 45 53 2 0 0 0 0 45 75 1 0 0 0 0 46 54 2 0 0 0 0 46 76 1 0 0 0 0 47 55 2 0 0 0 0 47 77 1 0 0 0 0 48 56 2 0 0 0 0 48 78 1 0 0 0 0 49 57 2 0 0 0 0 50 58 2 0 0 0 0 51 53 1 0 0 0 0 51 79 1 0 0 0 0 52 54 1 0 0 0 0 52 80 1 0 0 0 0 53 81 1 0 0 0 0 54 82 1 0 0 0 0 55 57 1 0 0 0 0 55 61 1 0 0 0 0 56 58 1 0 0 0 0 56 62 1 0 0 0 0 57 87 1 0 0 0 0 58 88 1 0 0 0 0 59 83 1 0 0 0 0 59 84 1 0 0 0 0 60 85 1 0 0 0 0 60 86 1 0 0 0 0 M END $$$$ DR2207 L-tyrosine -OEChem-05042004222D 24 24 0 1 0 0 0 0 0999 V2000 4.5981 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 23 1 0 0 0 0 2 13 1 0 0 0 0 2 24 1 0 0 0 0 3 10 2 0 0 0 0 6 4 1 1 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 M END $$$$ DR2208 P-nitrobenzoic acid -OEChem-05042004222D 17 17 0 0 0 0 0 0 0999 V2000 3.7320 2.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8100 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7320 -2.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3100 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 2 12 2 0 0 0 0 3 5 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 M CHG 2 3 -1 5 1 M END $$$$ DR2212 Nitroimidazole -OEChem-05042003522D 11 11 0 0 0 0 0 0 0999 V2000 5.3122 0.5282 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.7770 -1.1191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -0.4197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 1.1191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.1410 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.6180 0.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 1.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -1.0397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -0.0235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9446 1.6207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 M CHG 2 1 -1 5 1 M END $$$$ DR2213 AI3-23606 -OEChem-05042003532D 11 11 0 0 0 0 0 0 0999 V2000 2.8090 -0.4197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7770 -1.1191 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.3122 0.5282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.1410 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.6180 0.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 1.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 1.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6734 1.6207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9446 1.6207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -0.0235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 4 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 M CHG 2 2 -1 4 1 M END $$$$ DR2214 CL-205086 -OEChem-05042003592D 11 11 0 0 0 0 0 0 0999 V2000 2.0000 0.5282 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5352 -1.1191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -0.4197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -0.1410 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.0032 1.1191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 0.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 1.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 0.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -1.0397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6388 1.6207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9019 -0.0235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 4 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 7 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 M CHG 2 1 -1 4 1 M END $$$$ DR2217 ML-236B -OEChem-05042004242D 62 64 0 1 0 0 0 0 0999 V2000 6.3465 0.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0784 0.4880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.9573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 2.0427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 2.0427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3580 1.5080 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 3.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 3.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 1.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2067 -0.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1951 -1.0018 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0553 -1.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3233 -1.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0437 -2.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.2327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2035 2.4620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8920 1.1928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.0399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.6503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 1.4382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 2.1279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.6253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.0650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 2.9574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 3.6472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 4.1973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 2.0796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.2327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 1.0057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.8747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.5650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -3.4323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -3.4323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6618 -0.6857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6646 -1.6265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2741 -0.9317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0196 -0.9513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7829 -1.7956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6271 -2.0323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4238 -2.5046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0366 -3.1317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6637 -2.5189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 6 0 0 0 1 22 1 0 0 0 0 2 18 1 0 0 0 0 2 24 1 0 0 0 0 21 3 1 6 0 0 0 3 54 1 0 0 0 0 4 22 2 0 0 0 0 5 24 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 1 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 1 0 0 0 8 14 1 0 0 0 0 8 19 1 1 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 18 13 1 1 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 2 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 23 1 0 0 0 0 21 50 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 6 0 0 0 25 53 1 0 0 0 0 26 28 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 M END $$$$ DR2218 Laxoberon -OEChem-05042004262D 44 44 0 0 0 0 0 0 0999 V2000 3.7320 -3.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.2500 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2320 -4.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 -2.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0622 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 1 9 2 0 0 0 0 1 10 2 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 11 2 0 0 0 0 2 12 2 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 13 17 1 0 0 0 0 13 30 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 32 1 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 16 19 2 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 18 23 1 0 0 0 0 18 33 1 0 0 0 0 19 24 1 0 0 0 0 19 34 1 0 0 0 0 20 25 2 0 0 0 0 20 35 1 0 0 0 0 21 26 2 0 0 0 0 21 36 1 0 0 0 0 22 29 1 0 0 0 0 22 37 1 0 0 0 0 23 27 2 0 0 0 0 23 38 1 0 0 0 0 24 28 2 0 0 0 0 24 39 1 0 0 0 0 25 27 1 0 0 0 0 25 40 1 0 0 0 0 26 28 1 0 0 0 0 26 41 1 0 0 0 0 29 31 2 0 0 0 0 29 42 1 0 0 0 0 30 31 1 0 0 0 0 30 43 1 0 0 0 0 31 44 1 0 0 0 0 M CHG 4 3 1 4 1 7 -1 8 -1 M END $$$$ DR2219 PNB-D-xyloside -OEChem-05042004302D 32 33 0 1 0 0 0 0 0999 V2000 5.1350 -0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.6550 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.4651 -2.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.1550 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4030 0.3450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 0.8450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -0.6550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 0.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 12 2 1 6 0 0 0 2 14 1 0 0 0 0 9 3 1 6 0 0 0 3 26 1 0 0 0 0 10 4 1 1 0 0 0 4 27 1 0 0 0 0 11 5 1 1 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 16 18 2 0 0 0 0 16 30 1 0 0 0 0 17 19 2 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 32 1 0 0 0 0 M CHG 2 6 -1 8 1 M END $$$$ DR2220 PNB-D-glucoside -OEChem-05042004302D 36 37 0 1 0 0 0 0 0999 V2000 4.2690 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.9050 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.1350 3.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.4050 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -2.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -2.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -1.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -1.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5369 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -0.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 -1.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 14 2 1 1 0 0 0 2 16 1 0 0 0 0 10 3 1 1 0 0 0 3 29 1 0 0 0 0 11 4 1 6 0 0 0 4 30 1 0 0 0 0 12 5 1 6 0 0 0 5 31 1 0 0 0 0 6 15 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 1 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 M CHG 2 7 -1 9 1 M END $$$$ DR2222 W-201259 -OEChem-05042003572D 45 46 0 1 0 0 0 0 0999 V2000 6.8671 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1350 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 6 0 0 0 14 1 1 1 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 3 15 1 0 0 0 0 3 21 1 0 0 0 0 13 4 1 1 0 0 0 4 38 1 0 0 0 0 16 5 1 1 0 0 0 5 39 1 0 0 0 0 17 6 1 1 0 0 0 6 40 1 0 0 0 0 18 7 1 6 0 0 0 7 41 1 0 0 0 0 19 8 1 1 0 0 0 8 42 1 0 0 0 0 9 21 1 0 0 0 0 9 43 1 0 0 0 0 10 22 1 0 0 0 0 10 44 1 0 0 0 0 11 23 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 24 1 0 0 0 0 13 19 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 22 1 1 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 17 29 1 0 0 0 0 18 20 1 0 0 0 0 18 30 1 0 0 0 0 19 21 1 0 0 0 0 19 31 1 0 0 0 0 20 23 1 1 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 M END $$$$ DR2224 Dihydrolanosterol -OEChem-05042004102D 83 86 0 1 0 0 0 0 0999 V2000 2.5357 -3.2258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 -0.1735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 -1.1735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 0.1313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2868 -1.6803 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0628 -1.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 -2.7219 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1968 -1.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 -1.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 0.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 -0.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 -0.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -3.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -2.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -3.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1857 1.0818 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3599 -1.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 0.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 -2.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -2.7291 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4120 -1.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 -0.6803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1642 1.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8467 -4.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8466 -4.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5179 1.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4749 2.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4534 2.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7640 3.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7425 3.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0962 4.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7148 0.2632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 -3.5719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -2.0451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -1.7874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 0.8015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 0.8015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -1.0882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.2587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 0.4092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 -0.2811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -3.2954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -2.5995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 -3.7187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -3.7156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3783 1.6711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 -0.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 -0.6342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 0.8265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.4465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 0.8265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 -2.1735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 -2.7935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 -2.1735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 -3.3491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -1.0589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -1.7456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -0.6851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 -0.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -0.6756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1848 0.6684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7780 1.2007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3085 -3.8316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5387 -4.6777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3848 -4.4475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3109 -4.4478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 -4.6715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3824 -3.8236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9793 2.2402 0.0000 H 0 0 0 0 0 0 0 0 0 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9.3549 -2.5206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9101 -0.8467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3214 -2.2638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9089 -0.1087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5384 0.6127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.1340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2044 -0.1381 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2044 0.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8765 -0.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5822 -1.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5486 -1.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3245 -1.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9075 -0.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0941 -3.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4145 -0.9555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9654 -0.7102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.0263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.7166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7484 -1.4452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 1.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2908 -2.2916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.3291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4956 -3.3243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9324 -4.0846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6927 -3.6477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1505 0.5145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3174 1.1920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 20 1 0 0 0 0 2 27 1 0 0 0 0 2 29 1 0 0 0 0 3 17 2 0 0 0 0 4 21 1 0 0 0 0 4 26 1 0 0 0 0 5 22 1 0 0 0 0 5 38 1 0 0 0 0 6 22 2 0 0 0 0 7 23 2 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 26 2 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 16 11 1 1 0 0 0 11 23 1 0 0 0 0 11 35 1 0 0 0 0 12 24 2 0 0 0 0 13 25 1 0 0 0 0 13 29 2 0 0 0 0 14 29 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 6 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 27 39 1 0 0 0 0 28 40 1 0 0 0 0 28 41 1 0 0 0 0 28 42 1 0 0 0 0 30 43 1 0 0 0 0 30 44 1 0 0 0 0 30 45 1 0 0 0 0 M END $$$$ DR2227 R-5495 -OEChem-05042003522D 20 20 0 1 0 0 0 0 0999 V2000 5.1350 -0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.1550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 0.6550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -0.8450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 0.1550 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2690 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -1.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -1.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 6 2 1 1 0 0 0 2 17 1 0 0 0 0 7 3 1 1 0 0 0 3 18 1 0 0 0 0 8 4 1 1 0 0 0 4 19 1 0 0 0 0 5 9 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 M END $$$$ DR2228 Diclofenac glucuronide -OEChem-05042003572D 50 52 0 1 0 0 0 0 0999 V2000 8.9282 3.9050 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.9050 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.9050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 -2.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -2.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 -1.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -1.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 12 4 1 1 0 0 0 4 37 1 0 0 0 0 16 5 1 1 0 0 0 5 18 1 0 0 0 0 13 6 1 6 0 0 0 6 38 1 0 0 0 0 14 7 1 6 0 0 0 7 39 1 0 0 0 0 8 17 1 0 0 0 0 8 42 1 0 0 0 0 9 17 2 0 0 0 0 10 18 2 0 0 0 0 11 21 1 0 0 0 0 11 26 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 1 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 29 48 1 0 0 0 0 30 31 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 M END $$$$ DR2229 Dihydro-coumaric acid -OEChem-05042004302D 22 22 0 0 0 0 0 0 0999 V2000 2.0000 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 21 1 0 0 0 0 2 12 1 0 0 0 0 2 22 1 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 8 10 2 0 0 0 0 8 18 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 M END $$$$ DR2231 HSDB-41 -OEChem-05042003592D 10 9 0 0 0 0 0 0 0999 V2000 3.7320 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 M END $$$$ DR2235 Chloroacetic acid -OEChem-05042004042D 8 7 0 0 0 0 0 0 0999 V2000 5.1350 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 5 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 M END $$$$ DR2239 ACMC-209hn7 -OEChem-05042004262D 23 24 0 0 0 0 0 0 0999 V2000 5.1350 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8950 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8950 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8878 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8878 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3368 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3368 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 21 1 0 0 0 0 2 8 1 0 0 0 0 2 22 1 0 0 0 0 3 15 1 0 0 0 0 3 23 1 0 0 0 0 4 15 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 M END $$$$ DR2243 Glycan -OEChem-05042004292D 66 68 0 1 0 0 0 0 0999 V2000 6.0010 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0010 -1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8671 -0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1350 0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8671 0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7331 2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2690 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.5991 2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8671 2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4030 -2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4030 -3.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2690 -4.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.5991 3.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1350 -3.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2690 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0010 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9399 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 -4.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 -4.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 17 1 0 0 0 0 2 23 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 30 1 0 0 0 0 5 25 1 0 0 0 0 5 32 1 0 0 0 0 6 18 1 0 0 0 0 6 54 1 0 0 0 0 7 19 1 0 0 0 0 7 55 1 0 0 0 0 8 24 1 0 0 0 0 8 58 1 0 0 0 0 9 26 1 0 0 0 0 9 59 1 0 0 0 0 10 27 1 0 0 0 0 10 60 1 0 0 0 0 11 28 1 0 0 0 0 11 61 1 0 0 0 0 12 29 1 0 0 0 0 12 62 1 0 0 0 0 13 31 1 0 0 0 0 13 63 1 0 0 0 0 14 32 1 0 0 0 0 14 64 1 0 0 0 0 15 33 1 0 0 0 0 15 65 1 0 0 0 0 16 34 1 0 0 0 0 16 66 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 31 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 40 1 0 0 0 0 23 26 1 0 0 0 0 23 41 1 0 0 0 0 24 29 1 0 0 0 0 24 42 1 0 0 0 0 25 33 1 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 28 30 1 0 0 0 0 28 46 1 0 0 0 0 29 32 1 0 0 0 0 29 47 1 0 0 0 0 30 34 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 M END $$$$ DR2246 BE-14348A -OEChem-05042004302D 32 34 0 1 0 0 0 0 0999 V2000 6.0682 -0.9254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 2.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 2.1092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.9495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -2.4254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -0.4254 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9343 0.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -0.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 1.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -0.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -1.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -0.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -0.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -2.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -1.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -1.0454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5449 0.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1463 1.1572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -1.5800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.1946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 -2.2354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 0.9075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 -0.6154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -3.0454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 2.4254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9353 -2.1154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 3 12 1 0 0 0 0 3 30 1 0 0 0 0 4 17 1 0 0 0 0 4 31 1 0 0 0 0 5 20 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 7 10 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 11 13 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 24 1 0 0 0 0 14 18 1 0 0 0 0 14 25 1 0 0 0 0 15 19 2 0 0 0 0 15 26 1 0 0 0 0 16 17 2 0 0 0 0 16 27 1 0 0 0 0 18 20 2 0 0 0 0 18 28 1 0 0 0 0 19 20 1 0 0 0 0 19 29 1 0 0 0 0 M END $$$$ DR2251 Ortho-phosphate -OEChem-05042003512D 8 7 0 0 0 0 0 0 0999 V2000 3.4030 -0.2685 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.7685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.5976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -1.1345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -0.0785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2130 1.1345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 M END $$$$ DR2253 Pyrogallol -OEChem-05042003522D 15 15 0 0 0 0 0 0 0999 V2000 4.2690 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 13 1 0 0 0 0 2 5 1 0 0 0 0 2 14 1 0 0 0 0 3 6 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 M END $$$$ DR2255 Trimethylamine oxide -OEChem-05042003532D 14 13 0 0 0 0 0 0 0999 V2000 3.7320 0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 M CHG 2 1 -1 2 1 M END $$$$ DR2258 Homovanillic acid -OEChem-05042003582D 23 23 0 0 0 0 0 0 0999 V2000 4.2690 2.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 -0.7977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 -0.1074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4450 2.2731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 3.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 22 1 0 0 0 0 3 12 1 0 0 0 0 3 23 1 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 11 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 M END $$$$ DR2259 Amantadine -OEChem-05042004002D 28 30 0 0 0 0 0 0 0999 V2000 3.6730 1.5251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 0.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -0.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -0.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 0.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -0.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 0.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8876 -1.8351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -1.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1016 -1.1059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8478 -1.9636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3444 -0.5672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1198 -0.0653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7212 0.6249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6383 0.2030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3885 -0.4925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 0.6249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 -0.0653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 -2.3724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4127 -2.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -1.7235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 -1.7235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 -1.0151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 -1.9951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2099 1.8351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1361 1.8351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 M END $$$$ DR2260 Aminoglutethimide -OEChem-05042004002D 33 34 0 1 0 0 0 0 0999 V2000 5.2320 -0.5005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.5005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -2.0005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.9636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.5005 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6340 -1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -2.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 2.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 1.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 2.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4219 -0.4179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0234 -1.1082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 0.5776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 0.9761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0234 -1.8929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4219 -2.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -2.3105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.3655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 1.2315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 -0.1714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6900 2.6345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 1.2315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1900 3.5005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 2.9636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 11 2 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 24 1 0 0 0 0 4 17 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 12 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 14 16 2 0 0 0 0 14 29 1 0 0 0 0 15 17 2 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 M END $$$$ DR2262 Benzthiazide -OEChem-05042004012D 40 42 0 0 0 0 0 0 0999 V2000 3.4022 1.2879 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9323 -0.7363 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -0.7604 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.5304 0.7637 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4323 -1.6023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4323 -1.6023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9056 -1.6245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8989 0.1037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9323 1.2637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7984 -0.2363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -1.2637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0663 -0.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0663 0.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1724 -0.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2663 -0.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7984 0.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1724 1.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2663 0.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6644 1.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3964 1.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2625 0.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2625 -0.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1285 1.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1285 -0.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9945 0.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9945 -0.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1796 -1.3909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9323 1.8837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1796 1.9184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0629 1.7387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2659 1.7387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7950 1.7387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9979 1.7387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5405 -1.8837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7255 -0.5463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1285 1.8837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1285 -1.3563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5315 1.0737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5315 -0.5463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 7 2 0 0 0 0 3 8 2 0 0 0 0 3 11 1 0 0 0 0 3 15 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 9 28 1 0 0 0 0 10 16 2 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 17 2 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 21 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 36 1 0 0 0 0 23 25 2 0 0 0 0 23 37 1 0 0 0 0 24 26 2 0 0 0 0 24 38 1 0 0 0 0 25 26 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 M END $$$$ DR2263 Benzyl benzoate -OEChem-05042004012D 28 29 0 0 0 0 0 0 0999 V2000 3.7320 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 8 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 19 1 0 0 0 0 7 10 2 0 0 0 0 7 20 1 0 0 0 0 9 13 2 0 0 0 0 9 21 1 0 0 0 0 10 13 1 0 0 0 0 10 22 1 0 0 0 0 11 14 1 0 0 0 0 11 23 1 0 0 0 0 12 15 2 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 16 2 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 M END $$$$ DR2266 Biperiden -OEChem-05042004012D 52 55 0 1 0 0 0 0 0999 V2000 6.6187 -0.7866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8126 1.4775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 0.5423 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.5077 1.1344 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7665 2.1003 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7930 1.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0299 3.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7124 -0.3640 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.9067 0.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1655 1.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8061 0.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2898 -1.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7189 1.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2936 -1.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8633 -2.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7255 2.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9935 0.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8192 2.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0872 1.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8710 -2.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4407 -2.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4445 -3.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5156 0.5694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5258 0.5146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7525 1.4804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5987 2.0708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2072 1.2788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3477 3.6152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4168 3.1748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1930 0.0756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7154 1.8778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1884 0.1127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 -0.5402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3366 1.0008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8794 1.6537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1266 -0.4310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3431 2.4196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8859 3.0725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.3960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4319 0.4655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9380 -0.8496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4810 -2.0354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1748 3.4042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3808 3.3347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4695 1.3805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9267 0.7276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 2.8846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 2.1622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2533 -2.3178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7963 -3.5036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1825 -3.6448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 37 1 0 0 0 0 2 13 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 24 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 21 1 0 0 0 0 14 42 1 0 0 0 0 15 22 2 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 23 2 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 M END $$$$ DR2267 Bisacodyl -OEChem-05042004012D 46 48 0 0 0 0 0 0 0999 V2000 8.0622 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 24 1 0 0 0 0 2 20 1 0 0 0 0 2 25 1 0 0 0 0 3 24 2 0 0 0 0 4 25 2 0 0 0 0 5 9 1 0 0 0 0 5 22 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 28 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 10 29 1 0 0 0 0 11 16 1 0 0 0 0 11 30 1 0 0 0 0 12 17 2 0 0 0 0 12 31 1 0 0 0 0 13 18 2 0 0 0 0 13 32 1 0 0 0 0 14 21 1 0 0 0 0 14 33 1 0 0 0 0 15 19 2 0 0 0 0 15 34 1 0 0 0 0 16 20 2 0 0 0 0 16 35 1 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 21 23 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 M END $$$$ DR2268 BRN-1907611 -OEChem-05042004022D 27 28 0 1 0 0 0 0 0999 V2000 5.6137 -2.1590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2369 1.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7147 -0.7841 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9735 0.1818 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3420 -1.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3725 -0.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1137 -1.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3415 2.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3234 1.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4559 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9595 -0.4380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7636 -1.5994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5765 -1.9501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8057 0.1523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4142 -0.6396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9664 -0.5048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5674 0.2616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9581 2.0942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4063 2.7756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7248 2.2238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5756 2.1376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7570 1.8233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0712 1.0048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8570 -1.5896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2954 -2.3489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0548 -1.9105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 M END $$$$ DR2269 Cetirizine -OEChem-05042004032D 52 54 0 1 0 0 0 0 0999 V2000 2.0000 -5.0600 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0600 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -2.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -2.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.0226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.0226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.8574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.5477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.3574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 15 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 3 52 1 0 0 0 0 4 27 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 1 0 0 0 0 16 41 1 0 0 0 0 17 21 2 0 0 0 0 17 42 1 0 0 0 0 18 22 1 0 0 0 0 18 43 1 0 0 0 0 19 23 2 0 0 0 0 19 44 1 0 0 0 0 20 24 2 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 22 25 2 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 M END $$$$ DR2270 WIN-4692 -OEChem-05042004032D 29 30 0 1 0 0 0 0 0999 V2000 7.1962 -2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 14 16 2 0 0 0 0 14 27 1 0 0 0 0 15 17 2 0 0 0 0 15 28 1 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 M END $$$$ DR2271 Chlorpyrifos -OEChem-05042004032D 29 29 0 0 0 0 0 0 0999 V2000 5.4641 2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0718 1.2266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3815 0.8281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 -0.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5841 0.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 1.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 17 18 2 0 0 0 0 M END $$$$ DR2272 Cimetidine -OEChem-05042004032D 33 33 0 0 0 0 0 0 0999 V2000 3.5665 -1.0999 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2475 -4.3613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7976 1.4317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7475 -2.8225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6166 3.1542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1989 2.4497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4301 4.9813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7475 -2.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1598 -2.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9787 -0.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3854 0.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4385 -3.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 -4.0826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0566 -3.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2044 2.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6056 3.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0233 4.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6458 -1.6668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7291 -2.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4647 0.0558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5480 -0.7369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8994 0.2759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8161 1.0686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2475 -4.9813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 1.3669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2959 -3.4929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8978 -4.2741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6790 -4.6722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6462 -3.9651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1720 3.1111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8578 3.9297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0392 3.6155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 2 24 1 0 0 0 0 3 11 1 0 0 0 0 3 15 1 0 0 0 0 3 25 1 0 0 0 0 4 8 1 0 0 0 0 4 14 2 0 0 0 0 5 15 1 0 0 0 0 5 17 1 0 0 0 0 5 30 1 0 0 0 0 6 15 2 0 0 0 0 6 16 1 0 0 0 0 7 17 3 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 M END $$$$ DR2273 Ciprofloxacin -OEChem-05042004032D 42 45 0 0 0 0 0 0 0999 V2000 4.2639 1.4572 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7940 2.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3921 0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5261 2.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7940 -0.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2639 -0.5911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -1.5978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7940 -1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2940 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2940 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9280 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6601 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9280 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0341 -0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1280 -0.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3960 -0.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2678 -1.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6601 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7940 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5319 -0.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -2.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0341 1.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1280 0.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5261 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3929 -1.4065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7114 -2.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1864 -3.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4017 -3.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -2.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1970 -0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0412 -1.2216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7927 0.3820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9956 0.3789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4821 -2.1729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8779 -1.4811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3176 -0.0160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9217 -0.7078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0070 -2.5709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8040 -2.5679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0412 2.0876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9291 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 19 2 0 0 0 0 3 24 1 0 0 0 0 3 42 1 0 0 0 0 4 24 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 18 2 0 0 0 0 12 30 1 0 0 0 0 13 19 1 0 0 0 0 13 22 2 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 15 23 2 0 0 0 0 16 20 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 21 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 M END $$$$ DR2274 EPX-100 -OEChem-05042004032D 43 46 0 0 0 0 0 0 0999 V2000 8.9030 2.2454 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -1.2008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.4700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.1395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3551 -2.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7564 -1.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0983 -2.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9643 -2.2835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 1.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 2.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 0.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 2.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6138 1.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9244 2.0391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8182 -1.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9907 -2.6159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3730 -1.2405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7564 -0.6853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 -3.1983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4627 -3.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2165 -2.8498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5540 -2.0919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 -0.1227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 0.2758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 2.0402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 1.5078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8640 3.0387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4427 0.2931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4492 3.3728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0279 0.6272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 10 2 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 11 13 1 0 0 0 0 11 15 2 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 2 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 23 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 M END $$$$ DR2278 HY-12638 -OEChem-05042004052D 27 28 0 0 0 0 0 0 0999 V2000 7.7331 0.1900 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8100 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 0.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 0.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 8 1 0 0 0 0 3 26 1 0 0 0 0 4 9 1 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 20 1 0 0 0 0 11 15 2 0 0 0 0 11 21 1 0 0 0 0 12 16 2 0 0 0 0 12 22 1 0 0 0 0 13 17 2 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 M END $$$$ DR2280 Dicyclomine -OEChem-05042004052D 57 58 0 0 0 0 0 0 0999 V2000 5.5000 -0.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6736 0.6858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -1.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7660 -0.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1340 -1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8660 -1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5924 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7057 -0.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1340 -2.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8660 -2.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3584 1.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4718 -0.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -3.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2981 0.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 3.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8737 -1.1329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9219 -1.0824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5234 -1.7727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4766 -1.7727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0781 -1.0824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2824 0.9995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0098 0.2505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3957 -1.4012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1807 -1.2628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5234 -2.5574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9219 -3.2477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0781 -3.2477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4766 -2.5574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6684 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8835 1.5038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7818 -0.7584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0544 -0.0095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6015 -3.6400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3985 -3.6400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9181 0.7633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4058 1.3739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5826 0.7790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8923 1.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4174 0.3549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1077 -0.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 1.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 0.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4750 1.9005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4750 2.6976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0369 3.4751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 3.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 2.8551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 16 2 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 16 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 23 1 0 0 0 0 6 10 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 21 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 M END $$$$ DR2281 Diphenylpyraline -OEChem-05042004052D 44 46 0 0 0 0 0 0 0999 V2000 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 14 18 2 0 0 0 0 14 37 1 0 0 0 0 15 19 2 0 0 0 0 15 38 1 0 0 0 0 16 20 2 0 0 0 0 16 39 1 0 0 0 0 17 21 2 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 M END $$$$ DR2282 Dipyridamole -OEChem-05042004052D 76 79 0 0 0 0 0 0 0999 V2000 4.2690 -3.4828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.4828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9972 0.5514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2536 3.5447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.0172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6155 -2.0174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5331 -0.5036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.9828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6270 1.0519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3972 1.0414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7437 -2.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4756 -2.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7322 -3.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4641 -3.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5923 -4.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6270 -1.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5331 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2651 0.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3933 2.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1292 1.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2574 2.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9451 1.9346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3437 2.6249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 2.6249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 1.9346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5384 -1.9223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1319 -2.6079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0849 -2.6421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6944 -1.9472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3437 3.4096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9451 4.0998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 4.0998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 3.4096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1229 -3.3925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5134 -4.0874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6694 -4.1123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0759 -3.4267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 4.4922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 4.4922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1884 -4.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9854 -4.4967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 -2.5654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 -1.8751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -0.0078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -0.0078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8684 0.0682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6655 0.0713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1790 2.6232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7832 1.9314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 -1.9002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 -2.5904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -1.4577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -1.4577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5259 1.5245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7289 1.5215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4717 1.9629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8676 2.6547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.7928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5329 0.8635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7893 3.8568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 1 73 1 0 0 0 0 2 34 1 0 0 0 0 2 74 1 0 0 0 0 3 35 1 0 0 0 0 3 75 1 0 0 0 0 4 36 1 0 0 0 0 4 76 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 23 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 24 1 0 0 0 0 7 23 2 0 0 0 0 7 27 1 0 0 0 0 8 24 2 0 0 0 0 8 28 1 0 0 0 0 9 25 1 0 0 0 0 9 27 2 0 0 0 0 10 26 1 0 0 0 0 10 28 2 0 0 0 0 11 27 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 28 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 19 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 20 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 21 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 21 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 22 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 22 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 29 33 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 34 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 35 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 36 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 M END $$$$ DR2283 Ethopropazine -OEChem-05042004062D 46 48 0 1 0 0 0 0 0999 V2000 4.6660 -2.9827 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5173 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6660 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -2.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 0.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4540 0.5999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0555 -0.0903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0881 -0.5196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 -0.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7081 0.5543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6101 1.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0087 2.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0555 2.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4540 1.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0181 3.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7781 3.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2860 3.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 3.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -0.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -0.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -1.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -2.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 13 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 14 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 19 1 0 0 0 0 15 39 1 0 0 0 0 16 20 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 18 22 1 0 0 0 0 18 42 1 0 0 0 0 19 21 2 0 0 0 0 19 43 1 0 0 0 0 20 22 2 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 M END $$$$ DR2284 Ethoxzolamide -OEChem-05042004062D 26 27 0 0 0 0 0 0 0999 V2000 8.8600 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2764 0.8047 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8600 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8600 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2764 -0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8600 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1700 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1700 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 13 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 M END $$$$ DR2285 Famprofazone -OEChem-05042004062D 59 61 0 1 0 0 0 0 0999 V2000 9.5948 -0.9609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7524 1.0036 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.0257 -0.6519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8347 -1.2397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3347 0.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7469 1.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3347 0.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 1.8126 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.9225 1.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6437 -0.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 1.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5714 2.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3457 0.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9170 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5158 2.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0746 -0.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8347 -2.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 2.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9687 -2.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7007 -2.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 2.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 3.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9687 -3.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7007 -3.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 4.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8347 -4.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 4.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3042 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5760 1.7041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9124 1.2462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1747 0.5418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6128 1.4363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3410 1.1121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1377 2.4740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8235 3.2926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0050 2.9784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7793 0.3423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0935 -0.4763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9121 -0.1621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8522 0.3870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5336 0.9388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9818 1.6202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0822 2.2739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2636 2.5881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9494 1.7695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8830 -0.3713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4850 -1.1525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2662 -1.5506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4318 -2.4297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2377 -2.4297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 1.8462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6056 3.4955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4318 -4.0497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2377 -4.0497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 3.1568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 4.8061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8347 -4.8597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 4.6368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 32 1 0 0 0 0 11 18 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 50 1 0 0 0 0 20 24 2 0 0 0 0 20 51 1 0 0 0 0 21 25 1 0 0 0 0 21 52 1 0 0 0 0 22 26 2 0 0 0 0 22 53 1 0 0 0 0 23 27 2 0 0 0 0 23 54 1 0 0 0 0 24 27 1 0 0 0 0 24 55 1 0 0 0 0 25 28 2 0 0 0 0 25 56 1 0 0 0 0 26 28 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 M END $$$$ DR2286 QC-1571 -OEChem-05042004062D 39 41 0 0 0 0 0 0 0999 V2000 9.0878 -1.1312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8479 -1.4099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -0.3221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0388 0.1779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -0.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -1.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 0.5439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -1.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 0.5439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0878 0.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0388 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.5439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.5439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.4099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.4099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8923 -1.7987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5826 -1.4002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5826 0.7559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8923 1.1545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4174 -1.4002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1077 -1.7987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1077 1.1545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4174 0.7559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3400 1.0533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5508 0.7969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 -0.5342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 -0.9327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5404 0.5423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5826 0.7559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8923 1.1545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 1.9468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -0.8591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 1.9468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.8591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.5439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 2 12 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 16 18 2 0 0 0 0 16 36 1 0 0 0 0 17 19 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 M END $$$$ DR2287 Flucytosine -OEChem-05042004062D 13 13 0 0 0 0 0 0 0999 V2000 2.5369 1.3100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 9 11 1 0 0 0 0 M END $$$$ DR2290 Lauric acid -OEChem-05042004082D 38 37 0 0 0 0 0 0 0999 V2000 2.5369 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9326 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7297 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5957 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7987 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6647 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4617 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2392 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4662 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6192 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 38 1 0 0 0 0 2 14 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 M END $$$$ DR2291 Meclofenamic acid -OEChem-05042004082D 30 31 0 0 0 0 0 0 0999 V2000 2.0000 -1.1550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 11 1 0 0 0 0 3 19 1 0 0 0 0 3 30 1 0 0 0 0 4 19 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 6 9 1 0 0 0 0 6 11 2 0 0 0 0 7 10 1 0 0 0 0 7 13 2 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 10 15 2 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 13 17 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 18 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 17 18 2 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 M END $$$$ DR2292 Memantine -OEChem-05042004092D 34 36 0 1 0 0 0 0 0999 V2000 3.6730 1.5251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -0.9232 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8368 -0.9232 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6730 0.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -1.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 0.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 0.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8876 -1.8351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -0.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2163 -1.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1297 -0.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8478 -1.9636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -1.7235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 -1.7235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1198 -0.0653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7212 0.6249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 0.6249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 -0.0653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 -2.3724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4127 -2.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 -1.0151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 -1.9951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6383 0.2030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3885 -0.4925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7779 -2.0687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6547 -2.0687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6547 -1.1919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5681 0.2223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6913 0.2223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6913 -0.6545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2099 1.8351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1361 1.8351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 M END $$$$ DR2295 Acecainide -OEChem-05042004092D 43 43 0 0 0 0 0 0 0999 V2000 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 19 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 35 1 0 0 0 0 5 16 1 0 0 0 0 5 19 1 0 0 0 0 5 40 1 0 0 0 0 6 9 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 10 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 15 18 2 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 M END $$$$ DR2296 Nalidixic acid -OEChem-05042004112D 29 30 0 0 0 0 0 0 0999 V2000 5.1350 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8950 -0.7847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8950 1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 -0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6651 -0.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8878 1.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9590 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5790 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3368 1.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3531 -1.3099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2009 -1.0862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9772 -0.2384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 16 1 0 0 0 0 2 29 1 0 0 0 0 3 16 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 13 2 0 0 0 0 6 7 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 2 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 12 15 2 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 M END $$$$ DR2298 Ofloxacin -OEChem-05042004132D 46 49 0 1 0 0 0 0 0999 V2000 6.3301 2.6342 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5541 -0.3726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9179 0.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9644 -2.8348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8008 -1.3181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3462 -1.4073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4482 -1.9351 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 1.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5461 -1.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2233 -1.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4520 -2.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0556 -0.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0690 -1.3522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9448 -1.8350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.6593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.6593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.5265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 3.2168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9869 -2.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.7419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.0516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 3.6092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 3.6092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9360 -1.3034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3325 -1.9963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2431 -2.4897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8320 -2.9374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4544 -3.5550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0720 -2.9327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.6711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.4442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.5973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5074 -3.1342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 2 17 1 0 0 0 0 3 23 2 0 0 0 0 4 26 1 0 0 0 0 4 46 1 0 0 0 0 5 26 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 20 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 24 1 0 0 0 0 9 15 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 16 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 19 2 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 21 2 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 20 25 2 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 M END $$$$ DR2299 Papaverine -OEChem-05042004132D 46 48 0 0 0 0 0 0 0999 V2000 2.0000 0.7722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1777 -3.2822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9212 -2.3023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.2514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4804 -0.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3406 -0.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 2.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3291 -1.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2124 -0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1893 -2.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0610 -1.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0726 -0.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -3.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7930 -1.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8712 -0.1477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2617 -0.8425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.1522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.3922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 3.4268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7886 -2.0761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2196 0.3375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 2.6051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6131 -0.4886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.2278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -0.2278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 3.7722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.3922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 3.7722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0022 -3.2317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7655 -4.0760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6097 -4.3127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0967 -2.3529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3334 -1.5086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4892 -1.2719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 22 1 0 0 0 0 2 15 1 0 0 0 0 2 23 1 0 0 0 0 3 19 1 0 0 0 0 3 24 1 0 0 0 0 4 20 1 0 0 0 0 4 25 1 0 0 0 0 5 8 2 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 11 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 12 15 1 0 0 0 0 12 29 1 0 0 0 0 13 15 2 0 0 0 0 14 18 2 0 0 0 0 14 30 1 0 0 0 0 16 19 1 0 0 0 0 16 31 1 0 0 0 0 17 21 2 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 M END $$$$ DR2300 Pericyazine -OEChem-05042004142D 49 52 0 0 0 0 0 0 0999 V2000 6.3301 -3.5427 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.9573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7243 -1.0152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 -1.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5702 -1.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 -3.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5702 -3.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -2.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6641 -2.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -3.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6641 -3.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.3497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 3.0399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.4824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.4824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 3.4323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 3.4323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.5650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.8747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.8497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.5399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.0650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.6253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.6503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.0399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 -0.8880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5773 -0.8880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 -4.1973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5773 -4.1973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1284 -1.7098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 -3.3756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1284 -3.3756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 8 1 0 0 0 0 2 42 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 26 3 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 2 0 0 0 0 18 43 1 0 0 0 0 19 23 1 0 0 0 0 19 44 1 0 0 0 0 20 24 2 0 0 0 0 20 45 1 0 0 0 0 21 25 1 0 0 0 0 21 46 1 0 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 23 25 2 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 M END $$$$ DR2301 Phenazopyridine -OEChem-05042004142D 27 28 0 0 0 0 0 0 0999 V2000 6.3301 -2.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 2 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 3 11 1 0 0 0 0 4 7 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 10 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 13 15 2 0 0 0 0 13 20 1 0 0 0 0 14 16 2 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 M END $$$$ DR2303 BRN-0889798 -OEChem-05042004142D 32 34 0 1 0 0 0 0 0999 V2000 4.6660 -1.4947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 0.5361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0680 -0.9672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.5294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 0.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 0.5294 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5321 -0.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 0.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -1.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -1.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1923 1.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0641 0.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0646 0.9802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2675 0.9802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7319 0.8415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 1.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -1.3276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -2.1494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8123 1.5318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1899 2.1494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5723 1.5270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 1.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.3381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.3276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4663 0.2282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 17 1 0 0 0 0 2 32 1 0 0 0 0 3 17 2 0 0 0 0 4 14 1 0 0 0 0 4 19 2 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 22 1 0 0 0 0 9 13 1 0 0 0 0 10 23 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 18 2 0 0 0 0 16 29 1 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 M END $$$$ DR2304 Resorcinol -OEChem-05042004152D 14 14 0 0 0 0 0 0 0999 V2000 2.0000 -1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 13 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 M END $$$$ DR2305 Rimantadine -OEChem-05042004152D 34 36 0 1 0 0 0 0 0999 V2000 4.5390 1.6201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 0.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -1.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -1.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -1.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -0.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -0.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -0.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -1.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8876 -2.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 1.1201 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8070 1.6201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1016 -1.5109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3444 -0.9722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8478 -2.3686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1198 -0.4703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7212 0.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 0.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 -0.4703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6383 -0.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3885 -0.8975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -2.1285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 -2.1285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 -2.7774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4127 -2.5697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 -1.4201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 -2.4001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 1.7401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1170 2.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2700 1.9301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4970 1.0832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 2.2401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0760 1.3101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 14 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 M END $$$$ DR2307 Sulpiride -OEChem-05042004182D 46 47 0 1 0 0 0 0 0999 V2000 6.3301 -3.2609 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -4.1269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -2.3949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4347 2.7336 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 0.2391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.7609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7391 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2437 1.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 2.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4128 2.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6915 3.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8994 4.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8102 2.0768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9337 0.7954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7453 0.9679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3277 1.6148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4144 2.4399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9792 3.1937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2212 3.5312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.8217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.1314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1167 3.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3630 2.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5059 4.2520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0283 4.9874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2930 4.5098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.3809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.4509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 1 20 1 0 0 0 0 2 16 2 0 0 0 0 3 19 1 0 0 0 0 3 23 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 35 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 39 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 M END $$$$ DR2309 Trihexyphenidyl -OEChem-05042004202D 53 55 0 1 0 0 0 0 0999 V2000 2.3100 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8100 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4440 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3100 -1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3100 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3100 -1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3100 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8100 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8469 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2319 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8334 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7866 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3881 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8926 0.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2023 0.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8334 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2319 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3881 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7866 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9115 -3.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7085 -3.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2274 -1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9177 -1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7274 -1.9441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4177 -2.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4177 0.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7274 0.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2023 -2.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8926 -1.9441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8926 0.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2023 0.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2850 -1.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2850 -0.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7130 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9070 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7130 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9070 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 42 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 23 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 20 1 0 0 0 0 18 49 1 0 0 0 0 19 21 2 0 0 0 0 19 50 1 0 0 0 0 20 22 2 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 M END $$$$ DR2310 ENT-50146 -OEChem-05042004212D 84 89 0 1 0 0 0 0 0999 V2000 10.9540 -2.0697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3536 -0.5153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2094 -2.5737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9357 -1.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7071 1.1803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6726 1.9031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3102 1.3136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6031 -2.0776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9356 -0.5862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6152 2.1163 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.1621 0.9988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2698 0.1532 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9668 0.9273 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2526 0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5891 -0.8837 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9460 1.3731 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6372 1.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0314 0.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6486 -1.1175 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3746 -0.3112 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9679 1.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3061 3.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6589 2.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3280 3.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9114 -1.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6648 2.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3584 1.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9313 -2.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9832 3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0198 0.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3492 1.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9689 3.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6498 2.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5317 -3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9988 0.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3114 -0.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6650 0.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6440 0.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2904 -1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9566 -0.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9975 2.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9368 -2.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6018 0.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6937 -0.4718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5282 1.5655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6376 0.2992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2246 -0.2417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7750 -1.4752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3724 0.7459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2503 2.0080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6509 2.5353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6444 0.8107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0451 1.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2548 -1.2476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5673 -0.9005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9201 3.1536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3278 3.6869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5602 3.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8022 3.6038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1611 0.3788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8001 -2.8874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5372 -2.4127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0625 -1.6755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1811 3.8966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1650 0.7601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5554 3.5626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0758 -2.8888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1116 -3.7649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9877 -3.7292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8984 -1.3859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4712 1.3609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4588 3.0601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5830 3.1018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5412 2.2260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5865 2.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8037 2.8523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4086 2.0696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4745 -2.4102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5237 -3.2857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3991 -3.2364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0642 -0.2535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0149 0.6219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1395 0.5726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19 1 1 6 0 0 0 1 28 1 0 0 0 0 20 2 1 1 0 0 0 2 30 1 0 0 0 0 3 25 1 0 0 0 0 3 34 1 0 0 0 0 4 25 2 0 0 0 0 5 30 2 0 0 0 0 6 33 1 0 0 0 0 6 40 1 0 0 0 0 7 38 1 0 0 0 0 7 42 1 0 0 0 0 8 39 1 0 0 0 0 8 43 1 0 0 0 0 9 41 1 0 0 0 0 9 44 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 22 1 0 0 0 0 11 21 1 0 0 0 0 11 27 1 0 0 0 0 11 61 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 45 1 6 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 46 1 6 0 0 0 14 16 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 19 1 0 0 0 0 15 25 1 1 0 0 0 15 49 1 0 0 0 0 16 21 1 0 0 0 0 16 50 1 1 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 20 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 31 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 32 2 0 0 0 0 29 65 1 0 0 0 0 30 35 1 0 0 0 0 31 33 2 0 0 0 0 31 66 1 0 0 0 0 32 33 1 0 0 0 0 32 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 39 1 0 0 0 0 36 71 1 0 0 0 0 37 38 2 0 0 0 0 37 72 1 0 0 0 0 38 41 1 0 0 0 0 39 41 2 0 0 0 0 40 73 1 0 0 0 0 40 74 1 0 0 0 0 40 75 1 0 0 0 0 42 76 1 0 0 0 0 42 77 1 0 0 0 0 42 78 1 0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 43 81 1 0 0 0 0 44 82 1 0 0 0 0 44 83 1 0 0 0 0 44 84 1 0 0 0 0 M END $$$$ DR2314 ANW-32821 -OEChem-05042004212D 74 77 0 1 0 0 0 0 0999 V2000 2.5357 -3.6598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 -0.6074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 -1.6074 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 -2.1074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 -1.6074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8750 -0.3027 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 -0.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2868 -2.1143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 -1.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 -0.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 -1.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -3.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1857 0.6478 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 -3.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -1.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -3.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 -1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -3.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -2.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1642 0.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -3.1631 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5179 1.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4749 1.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4534 2.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7640 2.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7425 3.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0962 3.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 -2.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -2.5267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 -1.1824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7148 -0.1708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 0.3675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 0.3675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -2.4791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -2.2214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 -0.0248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 -0.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -1.5222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.6927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -3.7293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -3.0334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3783 1.2371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 0.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.0126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 0.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 -1.0835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 -1.0682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1832 -4.2967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -1.1191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 -0.4943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -1.1095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -4.1816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -4.1785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -1.4929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -2.1795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1848 0.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7780 0.7667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 -3.7831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9793 1.8062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1038 1.8536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0564 0.9781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4543 2.4242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8611 1.8919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4739 1.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0672 1.9234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1781 2.4998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8704 2.5608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3492 3.2954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6147 3.7742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5577 4.1197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6821 4.1671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6347 3.2915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22 1 1 1 0 0 0 1 65 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 14 1 1 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 29 1 6 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 30 1 1 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 6 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 6 0 0 0 7 10 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 1 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 17 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 21 1 0 0 0 0 13 23 1 6 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 22 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 22 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 24 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 25 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 26 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 M END $$$$ DR2317 Aniline -OEChem-05042004222D 14 14 0 0 0 0 0 0 0999 V2000 2.8660 1.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 M END $$$$ DR2321 Oxacillin -OEChem-05042004232D 47 50 0 1 0 0 0 0 0999 V2000 7.7809 0.0781 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1159 -1.9436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4208 -3.2341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0681 -2.6989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8887 -0.7404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0037 1.6711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8299 -1.2309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1159 0.4818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7122 2.3767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8299 -0.2309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3687 -0.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7809 -1.5399 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8216 -0.2267 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8216 -1.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1777 -0.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1777 -1.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0899 -2.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1495 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4438 0.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6023 1.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4558 0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4942 2.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3318 1.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5486 3.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2237 2.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4406 3.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 3.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6986 0.6089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3425 -1.9783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0606 0.3453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5422 -0.6447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6793 0.2213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8133 0.3585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8133 -1.8202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6793 -1.6831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5422 -0.8171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2776 1.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6124 -3.8238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4482 0.1717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7174 -0.6628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5518 -0.3935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2981 1.2076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0293 3.7103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7430 1.9401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4743 4.4428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8311 3.5577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 14 2 0 0 0 0 3 17 1 0 0 0 0 3 39 1 0 0 0 0 4 17 2 0 0 0 0 5 18 2 0 0 0 0 6 9 1 0 0 0 0 6 21 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 13 8 1 1 0 0 0 8 18 1 0 0 0 0 8 38 1 0 0 0 0 9 20 2 0 0 0 0 10 13 1 0 0 0 0 10 29 1 6 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 6 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M END $$$$ DR2323 Mannitol -OEChem-05042004232D 26 25 0 1 0 0 0 0 0999 V2000 5.1350 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 6 0 0 0 1 21 1 0 0 0 0 8 2 1 6 0 0 0 2 22 1 0 0 0 0 9 3 1 1 0 0 0 3 23 1 0 0 0 0 10 4 1 1 0 0 0 4 24 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 0 0 0 0 6 12 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 M END $$$$ DR2325 Mercaptosuccinate -OEChem-05042004232D 15 14 0 1 0 0 0 0 0999 V2000 5.1350 -1.0950 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0950 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2690 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 3 9 1 0 0 0 0 3 15 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 M END $$$$ DR2327 Linalool -OEChem-05042004252D 29 28 0 1 0 0 0 0 0999 V2000 2.5369 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.3660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2690 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 0.6089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 0.6089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -0.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -0.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.5420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2130 -1.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4399 -0.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2830 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.7540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0431 -0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 0.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4231 0.6709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2471 -1.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4871 -1.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0230 1.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 11 2 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 M END $$$$ DR2328 HSDB-674 -OEChem-05042004252D 15 14 0 1 0 0 0 0 0999 V2000 2.5369 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2690 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0230 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4450 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 M END $$$$ DR2329 Dehydrocholic acid -OEChem-05042004262D 63 66 0 1 0 0 0 0 0999 V2000 6.5271 1.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4149 -3.3307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2283 3.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5855 1.5747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -1.2992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3931 -0.2992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5271 -1.7992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -1.2992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7510 -1.8060 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 0.0055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 -1.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -2.8476 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6610 -0.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 -0.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 0.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -2.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -3.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -1.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6500 0.9560 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 0.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 -0.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -3.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -1.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -2.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6285 1.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9821 1.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9391 2.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9176 2.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -2.1444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -2.2185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 -0.8742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1790 0.1374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -2.1708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -1.9132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7463 -3.6976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 0.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 -0.4069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -1.2139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.3845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -3.8444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -3.8414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 -0.7753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 -0.7599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0433 0.8282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 0.7008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.3208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 0.7008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 -0.8109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 -0.1861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 -0.8013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4103 -3.8734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2085 -3.8703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -1.1846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -1.8713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6490 0.5426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2423 1.0749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4436 2.1144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5681 2.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5207 1.2863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9186 2.7324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3253 2.2001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8350 3.3974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 17 2 0 0 0 0 3 25 2 0 0 0 0 4 29 1 0 0 0 0 4 63 1 0 0 0 0 5 29 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 30 1 6 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 7 21 1 1 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 31 1 1 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 32 1 6 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 10 22 1 1 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 11 33 1 6 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 18 1 0 0 0 0 13 23 1 0 0 0 0 13 36 1 1 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 17 18 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 24 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 6 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 25 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 26 28 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 M END $$$$ DR2349 W-108598 -OEChem-05042004292D 36 35 0 0 0 0 0 0 0999 V2000 7.6210 3.6200 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 2.2690 3.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 1.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 6.1200 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4030 1.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 7.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0010 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0010 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6210 7.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 7.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3810 7.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0010 5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6210 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0010 6.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0010 6.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3810 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0010 5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 4.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0230 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 2.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 1.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 3 15 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 11 13 2 0 0 0 0 11 28 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 M CHG 2 1 -1 4 1 M END $$$$ DR2353 CTK0H-9987 -OEChem-05042004292D 51 53 0 0 0 0 0 0 0999 V2000 12.1292 2.5104 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.4863 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.5137 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.5137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9933 3.0137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.9863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6259 3.3745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6326 1.6463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 3.3523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 1.6202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2574 -1.0345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -3.3798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -1.6477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1292 0.4621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.4863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.0137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2651 2.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2651 0.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3591 2.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3591 0.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1254 -0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9895 -1.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3519 3.1409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3519 -0.1684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.1063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6674 0.7700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 -0.8237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9909 3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.6063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -2.3237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.1337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6774 -1.5770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5252 -1.3533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3015 -0.5055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 1 20 1 0 0 0 0 2 6 1 0 0 0 0 2 9 2 0 0 0 0 2 10 2 0 0 0 0 2 23 1 0 0 0 0 3 12 2 0 0 0 0 3 13 2 0 0 0 0 3 17 1 0 0 0 0 3 30 1 0 0 0 0 4 26 1 0 0 0 0 4 40 1 0 0 0 0 5 41 1 0 0 0 0 6 42 1 0 0 0 0 11 28 2 0 0 0 0 14 21 1 0 0 0 0 14 28 1 0 0 0 0 14 39 1 0 0 0 0 15 16 2 0 0 0 0 15 27 1 0 0 0 0 16 29 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 18 25 1 0 0 0 0 19 24 2 0 0 0 0 19 26 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 22 36 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 26 27 2 0 0 0 0 28 33 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 30 34 2 0 0 0 0 30 35 1 0 0 0 0 31 34 1 0 0 0 0 31 43 1 0 0 0 0 32 35 2 0 0 0 0 32 44 1 0 0 0 0 33 47 1 0 0 0 0 33 48 1 0 0 0 0 33 49 1 0 0 0 0 34 45 1 0 0 0 0 35 46 1 0 0 0 0 M END $$$$ DR2357 BRN-0183227 -OEChem-05042003512D 29 31 0 1 0 0 0 0 0999 V2000 4.6660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1426 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7441 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8612 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 1.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 1.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 15 1 0 0 0 0 9 21 1 0 0 0 0 10 16 2 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 14 2 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 17 2 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M END $$$$ DR2359 Phloretic acid -OEChem-05042003512D 22 22 0 0 0 0 0 0 0999 V2000 2.8660 -3.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.7624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 21 1 0 0 0 0 2 12 1 0 0 0 0 2 22 1 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 8 10 2 0 0 0 0 8 18 1 0 0 0 0 9 11 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 M END $$$$ DR2364 Doxylamine succinate -OEChem-05042003522D 56 56 0 1 0 0 0 0 0999 V2000 3.6200 3.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 10.2400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9549 10.7400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4190 11.7400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8210 9.2400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 5.3520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4860 5.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 3.6200 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6200 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 4.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 4.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7540 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4860 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7540 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7540 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4860 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7540 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 5.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 6.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4860 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5530 10.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6870 10.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4190 10.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8210 10.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2400 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 4.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7026 4.6981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0123 5.0966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5374 4.2740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2277 3.8754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2170 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0230 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2170 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2170 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0230 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2170 6.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 5.9720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 4.7320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6569 5.9081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4300 6.7550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5831 6.5281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0230 6.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 7.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1545 9.7650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9515 9.7650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0855 11.2149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2885 11.2149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8220 10.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4180 10.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 27 1 0 0 0 0 2 55 1 0 0 0 0 3 28 1 0 0 0 0 3 56 1 0 0 0 0 4 27 2 0 0 0 0 5 28 2 0 0 0 0 6 13 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 10 1 0 0 0 0 7 23 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 15 18 2 0 0 0 0 15 37 1 0 0 0 0 16 20 1 0 0 0 0 16 38 1 0 0 0 0 17 19 2 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 24 2 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 28 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 M END $$$$ DR2367 Lactulose -OEChem-05042003532D 45 46 0 1 0 0 0 0 0999 V2000 6.8671 -0.6744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 1.8644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6271 0.6043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3181 2.1734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.6744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.6744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.6744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3638 1.2735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 3.3644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.1744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.3256 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6761 0.9134 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0580 0.9134 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3671 1.8644 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -1.1744 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 -2.1744 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -2.6744 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -2.1744 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -1.1744 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1070 0.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 2.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4195 0.0441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7731 0.3010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6196 1.3518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.7944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.7944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 0.2226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3981 0.0569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9776 2.7568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5791 3.4470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -0.1995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -0.1995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7560 -0.0021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4470 2.7799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.2944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.9844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.2944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7742 1.0819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 3.9844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 6 0 0 0 16 1 1 1 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 20 1 0 0 0 0 13 4 1 1 0 0 0 4 38 1 0 0 0 0 15 5 1 1 0 0 0 5 39 1 0 0 0 0 17 6 1 6 0 0 0 6 40 1 0 0 0 0 18 7 1 1 0 0 0 7 41 1 0 0 0 0 19 8 1 1 0 0 0 8 42 1 0 0 0 0 9 21 1 0 0 0 0 9 43 1 0 0 0 0 10 22 1 0 0 0 0 10 44 1 0 0 0 0 11 23 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 14 21 1 1 0 0 0 14 26 1 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 27 1 0 0 0 0 17 18 1 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 19 20 1 0 0 0 0 19 30 1 0 0 0 0 20 23 1 1 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 M END $$$$ DR2373 Ethyl gallate -OEChem-05042003552D 24 24 0 0 0 0 0 0 0999 V2000 3.4030 -1.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 -3.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 -2.5473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 -2.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 -3.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 9 1 0 0 0 0 2 22 1 0 0 0 0 3 10 1 0 0 0 0 3 23 1 0 0 0 0 4 11 1 0 0 0 0 4 24 1 0 0 0 0 5 12 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 M END $$$$ DR2374 LS-187709 -OEChem-05042003562D 62 65 0 1 0 0 0 0 0999 V2000 5.0182 -0.7115 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0319 0.7788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 0.0224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.0052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8566 1.9946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8409 3.3977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -0.4776 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.3931 -1.4776 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -1.9776 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6610 -1.4776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 -0.1728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 -1.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 0.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 -0.9776 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6610 -0.4776 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7510 -1.9844 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5431 -3.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -3.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -3.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -0.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4163 -1.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -1.4203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -3.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0465 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -1.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -3.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7538 2.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5638 3.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -2.3228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0664 -2.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -2.3492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -2.0915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 0.4974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 0.4974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2046 -1.5299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.1424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -3.5995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -2.9036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 0.5224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.1424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 0.5224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -4.0228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -4.0197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -1.5976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5429 -0.9776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -0.3576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0005 -0.8345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2087 -0.4579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8320 -1.2497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4476 1.2388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 -0.8004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 0.6424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -4.1957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7757 1.9660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4502 1.2384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -1.6321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9273 3.0735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0660 3.9393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2002 4.0780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 6 0 0 0 12 2 1 6 0 0 0 2 53 1 0 0 0 0 16 3 1 1 0 0 0 3 55 1 0 0 0 0 4 22 2 0 0 0 0 5 27 1 0 0 0 0 5 30 1 0 0 0 0 6 29 2 0 0 0 0 7 30 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 6 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 33 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 23 1 1 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 21 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 26 2 0 0 0 0 22 27 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 28 2 0 0 0 0 25 54 1 0 0 0 0 26 29 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 30 31 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 M END $$$$ DR2377 Dinoterb -OEChem-05042003572D 29 29 0 0 0 0 0 0 0999 V2000 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 29 1 0 0 0 0 2 6 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 7 2 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 27 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 17 28 1 0 0 0 0 M CHG 4 2 -1 4 -1 6 1 7 1 M END $$$$ DR2378 Metaxalone -OEChem-05042003572D 31 32 0 1 0 0 0 0 0999 V2000 5.4071 1.6639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6859 3.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.6149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0761 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7891 1.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1505 0.7946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2227 1.9160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4791 1.1269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.5065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.1837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7336 3.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.8870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.9609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.9609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.8870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 3 8 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 11 13 2 0 0 0 0 11 24 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 M END $$$$ DR2379 Spectinomycin -OEChem-05042003572D 47 49 0 1 0 0 0 0 0999 V2000 6.3981 0.8969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.1031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1580 -1.1378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6497 -2.1377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 0.9210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.3969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1465 1.9315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6497 1.9315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.1272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 0.3969 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5320 -0.6031 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6381 0.9316 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6381 -1.1378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 -0.6239 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 0.4177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2641 0.3969 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2641 -0.6031 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1580 0.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0641 -0.6239 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0641 0.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7895 2.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 -1.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5386 1.2469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5386 -1.4531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 1.2467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1792 -1.4405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7356 -1.2439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7356 1.0377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2575 -1.4531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1902 2.2353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8703 -1.7472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0605 -1.2439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6750 0.3116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2732 1.0014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1902 -2.4415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3298 0.6131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7272 1.7069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1057 2.9748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2562 2.7577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4733 1.9082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -0.0925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -0.3227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 -1.1687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6161 -1.6630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4639 -1.4393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2403 -0.5915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 16 1 0 0 0 0 2 11 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 3 19 1 0 0 0 0 13 4 1 1 0 0 0 4 36 1 0 0 0 0 15 5 1 6 0 0 0 5 37 1 0 0 0 0 16 6 1 6 0 0 0 6 38 1 0 0 0 0 7 18 2 0 0 0 0 12 8 1 6 0 0 0 8 21 1 0 0 0 0 8 31 1 0 0 0 0 14 9 1 6 0 0 0 9 22 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 6 0 0 0 11 13 1 0 0 0 0 11 25 1 1 0 0 0 12 15 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 30 1 6 0 0 0 18 20 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 1 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 M END $$$$ DR2381 Betamethasone valerate -OEChem-05042003582D 71 74 0 1 0 0 0 0 0999 V2000 5.0182 -0.3187 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0319 1.1716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 0.4153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5576 1.7193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8722 0.9845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1931 2.4568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -0.0847 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -1.0847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -1.5847 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -1.0847 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 0.2200 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 -1.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 -0.5847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6610 -0.0847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7510 -1.5915 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5431 -2.6262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -3.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -2.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 0.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -0.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4163 -0.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -1.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -3.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -1.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2415 2.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -2.6404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4996 2.8198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5480 2.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8060 3.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8544 2.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.9299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -2.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.9563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -1.6987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 0.8902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 0.8902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2046 -1.1370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.5353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -3.2066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -2.5107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 0.9153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.5353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 0.9153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -3.6299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -3.6268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -1.2047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5429 -0.5847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 0.0353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0005 -0.4417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2087 -0.0650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8320 -0.8568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 -0.4076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 1.0353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.8029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7146 -0.1153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5074 -0.0334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -1.2392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9888 3.2007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2094 3.3678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4382 0.7313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0587 2.1316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8381 1.9645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2952 3.5637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5158 3.7308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6638 3.4655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2644 2.6849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0450 2.2855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 6 0 0 0 12 2 1 6 0 0 0 2 29 1 0 0 0 0 16 3 1 1 0 0 0 3 57 1 0 0 0 0 4 22 2 0 0 0 0 5 27 1 0 0 0 0 5 64 1 0 0 0 0 6 29 2 0 0 0 0 7 30 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 1 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 35 1 6 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 36 1 1 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 23 1 1 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 21 1 0 0 0 0 17 24 1 1 0 0 0 17 25 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 26 2 0 0 0 0 22 27 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 28 2 0 0 0 0 25 56 1 0 0 0 0 26 30 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 30 1 0 0 0 0 28 61 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 33 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 33 34 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 M END $$$$ DR2382 HSDB-595 -OEChem-05042003582D 18 17 0 0 0 0 0 0 0999 V2000 4.5981 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 2 0 0 0 0 5 13 1 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 M END $$$$ DR2384 CERC-803 -OEChem-05042003582D 23 23 0 1 0 0 0 0 0999 V2000 4.2690 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -0.1550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -0.1550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 0.8450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 0.8450 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5369 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 1.8819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 0.8081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 6 2 1 6 0 0 0 2 20 1 0 0 0 0 7 3 1 6 0 0 0 3 21 1 0 0 0 0 8 4 1 1 0 0 0 4 22 1 0 0 0 0 5 10 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 6 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 M END $$$$ DR2385 Diacetamate -OEChem-05042003582D 25 25 0 0 0 0 0 0 0999 V2000 3.7320 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 11 2 0 0 0 0 3 13 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 19 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 M END $$$$ DR2387 Streptomycin -OEChem-05042003592D 79 81 0 1 0 0 0 0 0999 V2000 7.7611 0.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 1.3829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -0.3772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6632 -0.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1787 3.4295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1495 0.8430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.1560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.1560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4978 0.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.1560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3453 2.0791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7337 2.7993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.1560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1863 3.3662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6068 3.9402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0209 3.9583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3810 2.2641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5043 0.7919 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1920 0.4318 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8100 0.4318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2963 1.7701 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4553 0.4829 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0395 2.4392 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5010 1.3829 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1985 1.1520 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9906 2.1302 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -1.6560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -2.6560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -3.1560 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -2.6560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -1.6560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9132 2.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2410 0.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1374 3.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7118 3.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5535 -0.4374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6332 0.1855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9070 -0.1806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8356 1.3552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0450 0.2913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4921 2.7303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7825 1.9353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6592 1.5669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8616 2.7366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -2.3460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -3.4660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.2760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.0360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4148 2.5563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5488 2.6935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4117 1.8275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1121 1.3473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8564 -0.9436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2529 -0.6868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -2.8460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7535 3.6617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2784 0.2366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -1.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 -1.7386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.4660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3810 -4.1560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.7760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6210 -4.1560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0574 3.9727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7256 2.9514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2783 4.4660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2265 3.9618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6273 4.0872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6060 4.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9874 2.3930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1894 1.6744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21 1 1 6 0 0 0 23 1 1 1 0 0 0 2 23 1 0 0 0 0 2 27 1 0 0 0 0 20 3 1 6 0 0 0 30 3 1 1 0 0 0 4 30 1 0 0 0 0 4 34 1 0 0 0 0 22 5 1 6 0 0 0 5 59 1 0 0 0 0 25 6 1 1 0 0 0 6 60 1 0 0 0 0 26 7 1 6 0 0 0 7 62 1 0 0 0 0 28 8 1 6 0 0 0 8 63 1 0 0 0 0 32 9 1 6 0 0 0 9 66 1 0 0 0 0 33 10 1 1 0 0 0 10 67 1 0 0 0 0 11 36 2 0 0 0 0 12 37 1 0 0 0 0 12 71 1 0 0 0 0 24 13 1 1 0 0 0 13 38 2 0 0 0 0 29 14 1 1 0 0 0 14 40 2 0 0 0 0 31 15 1 1 0 0 0 15 39 1 0 0 0 0 15 61 1 0 0 0 0 16 38 1 0 0 0 0 16 72 1 0 0 0 0 16 73 1 0 0 0 0 17 38 1 0 0 0 0 17 74 1 0 0 0 0 17 75 1 0 0 0 0 18 40 1 0 0 0 0 18 76 1 0 0 0 0 18 77 1 0 0 0 0 19 40 1 0 0 0 0 19 78 1 0 0 0 0 19 79 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 41 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 21 42 1 0 0 0 0 22 27 1 0 0 0 0 22 36 1 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 28 1 0 0 0 0 25 45 1 0 0 0 0 26 29 1 0 0 0 0 26 46 1 0 0 0 0 27 35 1 6 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 32 33 1 0 0 0 0 32 52 1 0 0 0 0 33 34 1 0 0 0 0 33 53 1 0 0 0 0 34 37 1 6 0 0 0 34 54 1 0 0 0 0 35 55 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 36 58 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 M END $$$$ DR2389 Buramate -OEChem-05042003592D 27 27 0 0 0 0 0 0 0999 V2000 4.5981 1.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.9873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.0124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.7027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 14 1 0 0 0 0 2 27 1 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 8 10 2 0 0 0 0 8 19 1 0 0 0 0 9 13 2 0 0 0 0 9 22 1 0 0 0 0 10 13 1 0 0 0 0 10 23 1 0 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 M END $$$$ DR2390 Carbenicillin -OEChem-05042003592D 44 46 0 1 0 0 0 0 0999 V2000 9.2365 0.3870 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5715 -1.6347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8764 -2.9252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5236 -2.3900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3442 -0.4315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4545 2.9164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1266 2.4646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2854 -0.9220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5715 0.7907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2854 0.0780 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8242 -0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2365 -1.2310 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2771 0.0821 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2771 -0.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6333 0.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6333 -1.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5455 -2.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6050 0.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8994 1.2424 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9329 0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1602 2.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2273 1.6941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6721 0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2608 1.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7056 -0.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1542 0.9178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7981 -1.6694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7041 -0.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9977 -0.3358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1349 0.5302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2688 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2688 -1.5114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1349 -1.3742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9977 -0.5082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7332 1.3892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4619 1.6817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0679 -3.5149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3890 2.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1096 -0.4191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8233 1.8766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 -0.8352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6162 3.5149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4008 0.3127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 14 2 0 0 0 0 3 17 1 0 0 0 0 3 38 1 0 0 0 0 4 17 2 0 0 0 0 5 18 2 0 0 0 0 6 21 1 0 0 0 0 6 43 1 0 0 0 0 7 21 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 13 9 1 1 0 0 0 9 18 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 27 1 6 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 6 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 44 1 0 0 0 0 M END $$$$ DR2392 Camylofine dihydrochloride -OEChem-05042004002D 59 57 0 1 0 0 0 0 0999 V2000 6.2926 0.0000 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 5.3700 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 5.6350 7.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 6.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0991 8.6200 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.3671 6.6200 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.2331 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2331 7.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9651 9.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 9.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 6.1200 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5010 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9651 10.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5991 9.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 9.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 9.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 10.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 9.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4091 8.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0210 8.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6225 8.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4451 6.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8437 7.2277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0571 7.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6771 6.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1772 8.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5757 9.2277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1817 9.6981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4914 10.0966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0380 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5851 10.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9651 10.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3451 10.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5991 10.1060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9791 9.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5991 8.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3796 9.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9810 9.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1584 8.2277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 7.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 4.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9040 4.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5230 10.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 11.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2830 10.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7269 9.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 8.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3469 8.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9040 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 15 1 0 0 0 0 3 18 1 0 0 0 0 4 15 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 23 1 0 0 0 0 19 49 1 0 0 0 0 20 24 2 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 25 2 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 M CHG 4 1 -1 2 -1 5 1 6 1 M END $$$$ DR2394 SC-47085 -OEChem-05042004002D 32 33 0 0 0 0 0 0 0999 V2000 2.5369 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 29 1 0 0 0 0 2 16 1 0 0 0 0 2 30 1 0 0 0 0 3 21 1 0 0 0 0 3 31 1 0 0 0 0 4 22 1 0 0 0 0 4 32 1 0 0 0 0 5 21 2 0 0 0 0 6 22 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 14 2 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 15 2 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 16 2 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 19 2 0 0 0 0 17 25 1 0 0 0 0 18 20 2 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 M END $$$$ DR2399 Phytanic acid -OEChem-05042004032D 62 61 0 1 0 0 0 0 0999 V2000 15.8564 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6383 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8783 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 62 1 0 0 0 0 2 22 2 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 16 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 50 1 0 0 0 0 18 22 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 M END $$$$ DR2400 Levamisole -OEChem-05042004032D 26 28 0 1 0 0 0 0 0999 V2000 7.4851 -0.8047 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 -0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4851 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8400 1.3754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0508 1.1190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7185 -0.5524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0224 1.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2340 1.3716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5295 -0.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5295 0.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 9 1 1 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 11 13 2 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 M END $$$$ DR2401 Danazol -OEChem-05042004042D 52 56 0 1 0 0 0 0 0999 V2000 8.7316 -1.8904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6079 2.2600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0356 0.4149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0436 -0.6267 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1256 0.9218 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2596 0.4218 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3935 0.9218 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1415 -1.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0316 -0.9365 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2435 -0.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0187 0.7399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1256 1.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6331 -0.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3935 1.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0513 -1.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2596 2.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4996 0.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3935 -0.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8462 -1.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4996 2.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5935 0.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5935 1.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6079 0.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6607 -2.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1157 1.2611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8584 1.3524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9924 -0.0089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7406 -1.6204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5388 -1.6235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6343 -0.5043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0255 -1.2002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5537 1.0533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7633 1.3049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7362 1.8141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3376 2.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0971 -0.5048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0907 0.3247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4313 -1.6314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0561 -2.2466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6713 -1.6219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6581 2.8967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8610 2.8967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1060 -0.0919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 -0.0827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7735 -0.0782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3935 -0.6982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0135 -0.0782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5068 3.0764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1508 -2.3472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4153 -0.0058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1657 -2.4564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 6 0 0 0 1 50 1 0 0 0 0 2 3 1 0 0 0 0 2 23 1 0 0 0 0 3 24 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 26 1 1 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 6 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 27 1 6 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 1 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 6 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 21 2 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 22 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 25 3 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 M END $$$$ DR2403 Fludarabine phosphate -OEChem-05042004052D 37 39 0 1 0 0 0 0 0999 V2000 5.9134 3.4584 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2686 0.0053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6146 -1.0866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6183 1.0890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2208 2.5068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6061 4.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8650 3.7658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9618 3.1510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.7553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -3.3648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8066 -0.4974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8083 0.5026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8550 -0.8048 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8578 0.8132 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5504 1.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3595 -0.2169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7124 1.1151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2926 -1.2439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 0.9113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1695 2.2541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0025 1.4747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1814 -0.8354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1843 0.8358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0217 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9950 4.3720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 2 24 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 15 4 1 6 0 0 0 4 31 1 0 0 0 0 16 5 1 1 0 0 0 5 32 1 0 0 0 0 6 19 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 17 10 1 6 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 21 2 0 0 0 0 11 22 1 0 0 0 0 12 20 2 0 0 0 0 12 24 1 0 0 0 0 13 23 1 0 0 0 0 13 24 2 0 0 0 0 14 23 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 19 1 6 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 20 22 1 0 0 0 0 21 33 1 0 0 0 0 22 23 2 0 0 0 0 M END $$$$ DR2407 AS-12141 -OEChem-05042004072D 30 30 0 1 0 0 0 0 0999 V2000 4.2690 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5369 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4231 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0431 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 8 2 1 1 0 0 0 2 24 1 0 0 0 0 10 3 1 1 0 0 0 3 25 1 0 0 0 0 4 12 1 0 0 0 0 4 26 1 0 0 0 0 5 13 1 0 0 0 0 5 27 1 0 0 0 0 6 14 2 0 0 0 0 9 7 1 6 0 0 0 7 14 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 1 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 M END $$$$ DR2408 Sisomicin -OEChem-05042004072D 68 70 0 1 0 0 0 0 0999 V2000 6.3520 2.1835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -0.8165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 2.1835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 1.1835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3520 4.1835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7540 3.6835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -2.5485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0841 1.1835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8521 -1.6824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 5.1835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -0.8164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 -5.1466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3520 1.1835 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4860 -0.3165 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4860 0.6835 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2181 0.6835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3520 -0.8165 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2181 -0.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4860 2.6835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6200 4.1835 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4860 3.6835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7540 3.6835 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7540 2.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1201 -1.6825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2540 4.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 -1.6825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6200 -2.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4860 5.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 -3.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1201 -3.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -4.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8890 1.4935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4860 -0.9365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4860 1.3035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7550 0.3735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9137 -1.2549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4301 -0.8991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8287 -0.2088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4860 2.0635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0831 4.4935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4860 4.3035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1434 2.7912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5419 2.1009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6210 0.8735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0841 1.8035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4720 -1.6825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5421 -2.2194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8101 -1.1456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0831 0.8735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7909 4.8596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9440 5.0865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7170 4.2396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0831 5.4935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.6825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8890 3.8735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 3.1466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1451 -2.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1451 -2.9471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7960 5.1466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0230 5.9935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1760 6.2205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8101 -3.9515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9300 -0.2795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0950 -4.6791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0950 -3.8820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4300 -5.6835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -5.1466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13 1 1 1 0 0 0 19 1 1 1 0 0 0 14 2 1 1 0 0 0 24 2 1 1 0 0 0 3 19 1 0 0 0 0 3 23 1 0 0 0 0 15 4 1 6 0 0 0 4 49 1 0 0 0 0 21 5 1 1 0 0 0 5 55 1 0 0 0 0 22 6 1 6 0 0 0 6 56 1 0 0 0 0 7 24 1 0 0 0 0 7 29 1 0 0 0 0 16 8 1 6 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 17 9 1 6 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 20 10 1 6 0 0 0 10 28 1 0 0 0 0 10 53 1 0 0 0 0 26 11 1 1 0 0 0 11 63 1 0 0 0 0 11 64 1 0 0 0 0 12 31 1 0 0 0 0 12 67 1 0 0 0 0 12 68 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 24 48 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 30 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 62 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 M END $$$$ DR2409 Ticarcillin -OEChem-05042004072D 41 43 0 1 0 0 0 0 0999 V2000 8.9192 0.3870 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2568 0.1071 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2542 -1.6347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5591 -2.9252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2064 -2.3900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0269 -0.4315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1372 2.9164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8094 2.4646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9681 -0.9220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2542 0.7907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9681 0.0780 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5070 -0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9192 -1.2310 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9598 0.0821 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9598 -0.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3160 0.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3160 -1.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2282 -2.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2878 0.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5821 1.2424 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6156 0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8429 2.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8398 1.6165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 0.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8369 0.9178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4808 -1.6694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1989 0.6542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6804 -0.3358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8176 0.5302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9516 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9516 -1.5114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8176 -1.3742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6804 -0.5082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4159 1.3892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1446 1.6817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7507 -3.5149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8735 2.2356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5920 -0.4679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4216 1.2970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2989 3.5149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 15 2 0 0 0 0 4 18 1 0 0 0 0 4 37 1 0 0 0 0 5 18 2 0 0 0 0 6 19 2 0 0 0 0 7 22 1 0 0 0 0 7 41 1 0 0 0 0 8 22 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 14 10 1 1 0 0 0 10 19 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 26 1 6 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 6 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 1 0 0 0 20 36 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 23 25 2 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 M END $$$$ DR2410 Piperacillin -OEChem-05042004102D 63 66 0 1 0 0 0 0 0999 V2000 9.2365 -1.5988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5715 -3.6205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8764 -4.9110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5236 -4.3758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3442 -2.4173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4881 0.6737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3874 1.4442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9090 3.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2854 -2.9078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5715 -1.1951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1602 0.2220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7153 1.8960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2369 3.8267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2854 -1.9078 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8242 -2.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2365 -3.2168 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2771 -1.9037 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2771 -2.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6333 -1.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6333 -2.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5455 -4.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6050 -1.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8994 -0.7434 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9329 -1.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4545 0.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2273 -0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6721 -1.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0097 2.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2705 3.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6818 2.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2608 -0.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7056 -2.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9426 3.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4977 4.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7921 5.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1542 -1.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7981 -3.6552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7041 -2.1404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9977 -2.3216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1349 -1.4556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2688 -1.3184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2688 -3.4972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1349 -3.3600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9977 -2.4940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7332 -0.5966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4619 -0.3041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0679 -5.5007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7594 0.3812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3890 0.3069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1096 -2.4049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4483 2.8677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6530 2.0974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2177 4.1877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6530 3.6252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8233 -0.1092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 -2.8210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0591 4.5290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8544 5.2993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4008 -1.6731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2314 5.9382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3546 5.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3528 5.0632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 18 2 0 0 0 0 3 21 1 0 0 0 0 3 48 1 0 0 0 0 4 21 2 0 0 0 0 5 22 2 0 0 0 0 6 25 2 0 0 0 0 7 30 2 0 0 0 0 8 33 2 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 17 10 1 1 0 0 0 10 22 1 0 0 0 0 10 46 1 0 0 0 0 23 11 1 1 0 0 0 11 25 1 0 0 0 0 11 49 1 0 0 0 0 12 25 1 0 0 0 0 12 28 1 0 0 0 0 12 30 1 0 0 0 0 13 29 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 6 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 6 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 26 31 1 0 0 0 0 26 50 1 0 0 0 0 27 32 2 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 33 1 0 0 0 0 31 35 2 0 0 0 0 31 56 1 0 0 0 0 32 35 1 0 0 0 0 32 57 1 0 0 0 0 34 36 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 M END $$$$ DR2412 Pergolide mesylate -OEChem-05042004142D 57 59 0 1 0 0 0 0 0999 V2000 1.4061 6.7344 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.8039 3.9700 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.6700 4.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3039 4.8360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3039 3.1040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0780 5.2308 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.0660 1.0406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1959 3.6893 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0619 4.1893 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2859 4.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2779 5.2377 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1800 5.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9280 3.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1959 2.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9280 2.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0619 2.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9497 5.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4099 5.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0780 1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2859 2.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5459 1.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9613 6.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1800 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2779 1.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8330 7.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5381 7.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9379 3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 3.2586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8013 4.6086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6742 4.2975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0814 3.6108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2767 5.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5809 6.2314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7826 6.2345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5385 3.5816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1400 4.2719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1550 5.1357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5615 5.8213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7989 5.8397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2001 5.1509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7526 2.4986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1637 1.9626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7560 7.3057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3495 6.6201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3520 0.4905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1823 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7398 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1368 6.6701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3735 7.5144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5293 7.7511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8461 7.7691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.5389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2302 6.6929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 4.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4010 3.1600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2479 2.9331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2069 4.1600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 26 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 27 1 0 0 0 0 3 57 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 7 19 1 0 0 0 0 7 21 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 28 1 6 0 0 0 9 13 1 0 0 0 0 9 29 1 1 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 1 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 2 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 21 2 0 0 0 0 16 19 1 0 0 0 0 17 22 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 25 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 M END $$$$ DR2413 Cefadroxil -OEChem-05042004142D 42 44 0 1 0 0 0 0 0999 V2000 3.7320 -1.0254 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3120 1.1873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5393 -0.0159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8499 -0.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3120 -1.2381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7233 -2.6553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5254 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6064 -0.5296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6064 0.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2785 -0.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9841 -1.6899 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9506 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2114 -0.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6562 -2.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1778 -0.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6227 -1.8848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8835 -0.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8164 -1.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3673 -1.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1503 -1.8367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.4178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.1080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.2846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3849 -1.8491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1608 -3.0946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1241 -2.8145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7739 -0.0283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4945 -2.7401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3395 0.3877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0602 -2.3241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2874 -1.1018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 12 2 0 0 0 0 3 16 2 0 0 0 0 4 18 1 0 0 0 0 4 37 1 0 0 0 0 5 18 2 0 0 0 0 6 25 1 0 0 0 0 6 42 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 11 8 1 1 0 0 0 8 16 1 0 0 0 0 8 28 1 0 0 0 0 19 9 1 1 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 6 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 M END $$$$ DR2414 Balsalazide -OEChem-05042004182D 41 42 0 0 0 0 0 0 0999 V2000 10.3312 -0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -5.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -3.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 5.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 5.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -4.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9417 -3.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5432 -2.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7206 -3.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1191 -4.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 3.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 -5.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 5.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 22 1 0 0 0 0 2 39 1 0 0 0 0 3 24 1 0 0 0 0 3 40 1 0 0 0 0 4 24 2 0 0 0 0 5 26 1 0 0 0 0 5 41 1 0 0 0 0 6 26 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 31 1 0 0 0 0 8 9 2 0 0 0 0 8 16 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 24 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 14 17 1 0 0 0 0 14 32 1 0 0 0 0 15 18 2 0 0 0 0 15 33 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 26 1 0 0 0 0 21 36 1 0 0 0 0 22 25 1 0 0 0 0 23 25 2 0 0 0 0 23 37 1 0 0 0 0 25 38 1 0 0 0 0 M END $$$$ DR2415 Quinapril -OEChem-05042004192D 62 64 0 1 0 0 0 0 0999 V2000 7.2641 1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 4.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -2.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -1.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.8450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6660 3.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.3450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3981 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.1550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3981 3.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 3.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 2.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0646 3.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2675 3.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2675 0.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0646 0.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 -0.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1860 -1.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -1.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 3.9996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 0.6904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2221 0.3819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 -0.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8421 -0.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6101 -3.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0087 -2.5473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 3.1779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 1.5121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 4.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -4.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6067 -3.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2082 -2.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2631 -2.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -5.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2631 -4.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3762 -4.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -4.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6162 -4.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 16 1 0 0 0 0 2 52 1 0 0 0 0 3 16 2 0 0 0 0 4 24 1 0 0 0 0 4 28 1 0 0 0 0 5 24 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 13 7 1 1 0 0 0 15 7 1 6 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 1 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 18 2 0 0 0 0 12 19 2 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 13 38 1 0 0 0 0 15 17 1 0 0 0 0 15 24 1 0 0 0 0 15 39 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 22 1 0 0 0 0 18 43 1 0 0 0 0 19 23 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 25 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 29 1 0 0 0 0 26 53 1 0 0 0 0 27 30 2 0 0 0 0 27 54 1 0 0 0 0 28 32 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 31 2 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 M END $$$$ DR2416 D-lactic acid -OEChem-05042004232D 12 11 0 1 0 0 0 0 0999 V2000 2.5369 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0230 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 1 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 M END $$$$ DR2420 Secoisolariciresinol -OEChem-05042004252D 52 53 0 1 0 0 0 0 0999 V2000 3.7320 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 41 1 0 0 0 0 2 12 1 0 0 0 0 2 42 1 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 4 20 1 0 0 0 0 4 26 1 0 0 0 0 5 23 1 0 0 0 0 5 45 1 0 0 0 0 6 24 1 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 6 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 6 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 37 1 0 0 0 0 16 20 1 0 0 0 0 16 38 1 0 0 0 0 17 21 2 0 0 0 0 17 39 1 0 0 0 0 18 22 2 0 0 0 0 18 40 1 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M END $$$$ DR2421 Milnacipran -OEChem-05042004252D 40 41 0 1 0 0 0 0 0999 V2000 4.5981 1.5070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 2.3730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0070 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9641 0.8730 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4641 0.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5630 1.0335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5718 -0.6036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0467 0.2190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7520 2.4556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3535 1.7654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 2.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.9819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.9819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.5756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.8854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.6130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.5299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.9561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -2.0300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 7 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 1 0 0 0 5 6 1 0 0 0 0 5 7 1 1 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 10 14 1 0 0 0 0 10 24 1 0 0 0 0 11 15 2 0 0 0 0 11 25 1 0 0 0 0 12 17 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 18 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 16 2 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 M END $$$$ DR2422 Azetirelin -OEChem-05042004252D 45 47 0 1 0 0 0 0 0999 V2000 7.0468 0.9299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1487 1.7306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -0.0701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -3.9843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 2.4299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -0.0701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8879 -2.2772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6840 3.3778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4782 -0.0646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9898 3.0177 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6808 3.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3717 3.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 3.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 0.9299 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1808 1.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -1.5701 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4487 1.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9408 2.7087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4736 -2.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -0.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 0.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 1.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0868 2.4054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2872 4.0977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6159 4.5854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8053 3.2699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0617 2.4808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 4.5854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0743 4.0977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8517 0.6199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7536 -1.3328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8472 1.9049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0502 1.9049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7778 -0.3801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0352 -1.8388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0352 -2.7156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5079 -2.2772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2736 3.1862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5551 3.9843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9389 -0.4795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5402 1.9431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 -0.8389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 19 2 0 0 0 0 3 21 2 0 0 0 0 4 22 2 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 15 6 1 1 0 0 0 6 21 1 0 0 0 0 6 37 1 0 0 0 0 7 17 1 0 0 0 0 7 22 1 0 0 0 0 7 40 1 0 0 0 0 8 19 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 23 1 0 0 0 0 9 25 1 0 0 0 0 9 43 1 0 0 0 0 10 24 1 0 0 0 0 10 25 2 0 0 0 0 11 12 1 0 0 0 0 11 19 1 1 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 33 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 1 0 0 0 17 34 1 0 0 0 0 18 23 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 23 24 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END $$$$ DR2423 Pidotimod -OEChem-05042004252D 28 29 0 1 0 0 0 0 0999 V2000 7.0723 1.6659 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7281 -1.3827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6427 -0.9614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0604 -1.6659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 0.2646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.6833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.0955 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2414 0.0567 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2601 0.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5202 -0.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 0.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7414 0.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1588 1.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6482 -0.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6661 -0.7079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8513 -0.4251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 0.9845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 1.4722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 1.4722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 0.9845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2430 0.5583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1563 1.3835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9672 1.8488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5523 1.1302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.3033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8949 -1.5278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 11 2 0 0 0 0 3 15 2 0 0 0 0 4 16 1 0 0 0 0 4 28 1 0 0 0 0 5 16 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 1 0 0 0 8 17 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 1 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 12 15 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 M END $$$$ DR2426 Prontosil -OEChem-05042004262D 33 34 0 0 0 0 0 0 0999 V2000 3.4030 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 15 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 16 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 17 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 10 21 1 0 0 0 0 11 14 2 0 0 0 0 11 22 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 25 1 0 0 0 0 19 20 2 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 M END $$$$ DR2429 Diflorasone diacetate -OEChem-05042004282D 67 70 0 1 0 0 0 0 0999 V2000 5.0182 0.3484 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6489 -3.4869 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0319 1.8387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 1.0824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5576 2.3863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8722 1.6516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1931 3.1238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8879 0.2485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.5824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -0.4176 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -0.9176 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -0.4176 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 0.8871 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 -0.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 1.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 0.0824 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6610 0.5824 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7510 -0.9245 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5431 -1.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.4869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7430 -1.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 1.4735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 0.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4163 0.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.8883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2415 2.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4996 3.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7851 1.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5951 1.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.2629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -1.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.2893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -1.0316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.5573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.5573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2046 0.6347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 1.2024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -2.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -1.8436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.5824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.2024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.5824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1087 -2.7979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -0.5376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5429 0.0824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 0.7024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0005 0.2254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2087 0.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8320 -0.1897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 0.2595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 1.7024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.1358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7146 0.5518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5074 0.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -0.5722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9152 3.9469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0395 3.9026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0839 3.0269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9586 1.3274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0973 2.1932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2315 2.3318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13 1 1 6 0 0 0 22 2 1 6 0 0 0 14 3 1 6 0 0 0 3 31 1 0 0 0 0 18 4 1 1 0 0 0 4 57 1 0 0 0 0 5 24 2 0 0 0 0 6 29 1 0 0 0 0 6 34 1 0 0 0 0 7 31 2 0 0 0 0 8 32 2 0 0 0 0 9 34 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 21 1 1 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 6 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 12 37 1 1 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 25 1 1 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 23 1 0 0 0 0 19 26 1 1 0 0 0 19 27 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 28 2 0 0 0 0 24 29 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 30 2 0 0 0 0 27 56 1 0 0 0 0 28 32 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 32 1 0 0 0 0 30 61 1 0 0 0 0 31 33 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 34 35 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 M END $$$$ DR2431 Secnidazole -OEChem-05042004282D 24 24 0 1 0 0 0 0 0999 V2000 5.3692 -1.8644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5835 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5352 -0.0638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 0.6356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 2.1744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 0.9143 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5032 -0.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 -0.8644 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3122 1.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 1.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2353 -0.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 2.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 0.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8926 -0.2568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2912 -0.9470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9062 -1.1744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5453 -0.9014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7722 -0.0544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9253 0.1725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6388 2.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0717 0.3247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8530 0.7228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4549 1.5040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9062 -2.1744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 24 1 0 0 0 0 2 6 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 9 2 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 M CHG 2 2 -1 6 1 M END $$$$ DR2433 Ipsalazide -OEChem-05042004282D 38 39 0 0 0 0 0 0 0999 V2000 2.5369 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9417 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5432 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 36 1 0 0 0 0 2 17 2 0 0 0 0 3 24 1 0 0 0 0 3 37 1 0 0 0 0 4 24 2 0 0 0 0 5 25 1 0 0 0 0 5 38 1 0 0 0 0 6 25 2 0 0 0 0 7 17 1 0 0 0 0 7 23 1 0 0 0 0 7 33 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 16 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 13 15 2 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 19 2 0 0 0 0 16 21 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 24 1 0 0 0 0 19 30 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 23 25 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 M END $$$$ DR2435 Isoflavone -OEChem-05042004282D 27 29 0 0 0 0 0 0 0999 V2000 4.6660 -1.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8612 1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 -0.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 2 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 12 16 2 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 M END $$$$ DR2436 Rizatriptan benzoate -OEChem-05042004292D 54 56 0 0 0 0 0 0 0999 V2000 5.7633 4.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0313 4.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6096 7.5537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2094 11.2705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1993 8.8585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2857 9.2652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1166 7.6560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6096 9.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6634 8.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9203 10.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6634 7.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8988 10.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1932 8.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7974 9.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9313 8.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7974 7.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9313 7.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0653 9.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1879 11.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5416 12.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0948 7.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6166 8.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8973 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0313 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7633 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0313 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7633 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8973 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8973 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8997 10.7334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3064 10.2011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9193 9.7003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5126 10.2326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8132 8.3585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7974 9.9785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8022 6.9644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7974 6.7385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3944 7.5485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4638 9.8334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6668 9.8334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3158 10.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7946 11.6045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0601 12.0834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0030 12.4288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1275 12.4762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0801 11.6007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5555 7.4491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 8.5869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4943 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3003 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4943 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3003 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8973 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7633 4.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 1 54 1 0 0 0 0 2 29 2 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 3 36 1 0 0 0 0 4 12 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 5 21 1 0 0 0 0 6 22 2 0 0 0 0 7 21 2 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 16 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 29 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 27 2 0 0 0 0 25 50 1 0 0 0 0 26 28 2 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 M END $$$$ DR2437 Trimetazidine dihydrochloride -OEChem-05042004292D 45 44 0 0 0 0 0 0 0999 V2000 3.5379 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5379 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 9.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 8.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 8.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 7.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 7.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 8.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 8.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 8.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 7.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 7.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 10.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1225 7.2277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5210 6.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9976 9.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2006 9.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2006 6.1450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9976 6.1450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0757 8.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6772 8.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2656 9.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4685 9.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0021 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5790 10.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 10.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9590 9.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 8.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 7.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0230 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5379 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5379 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 44 1 0 0 0 0 2 45 1 0 0 0 0 3 14 1 0 0 0 0 3 19 1 0 0 0 0 4 16 1 0 0 0 0 4 20 1 0 0 0 0 5 18 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 15 33 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 M END $$$$ DR2438 Orphenadrine citrate -OEChem-05042004292D 64 64 0 1 0 0 0 0 0999 V2000 2.2690 4.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6350 10.7909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 11.6569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 13.1569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 9.6569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1350 13.3890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 9.6569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1350 11.6569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 3.6200 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1350 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 11.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 11.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6350 12.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 12.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 7.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 7.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 10.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6350 12.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8796 5.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 5.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 5.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 5.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0569 11.7395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6584 11.0493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2176 12.7350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5274 13.1335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 5.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7130 3.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0930 2.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2700 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 6.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 7.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 6.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5790 6.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 7.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9590 7.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2700 5.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 10.2540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 11.9669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 9.9669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4450 13.9259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 61 1 0 0 0 0 3 26 1 0 0 0 0 3 62 1 0 0 0 0 4 26 2 0 0 0 0 5 32 1 0 0 0 0 5 63 1 0 0 0 0 6 33 1 0 0 0 0 6 64 1 0 0 0 0 7 32 2 0 0 0 0 8 33 2 0 0 0 0 9 16 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 17 2 0 0 0 0 12 20 2 0 0 0 0 12 21 1 0 0 0 0 13 22 2 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 26 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 24 1 0 0 0 0 17 39 1 0 0 0 0 18 32 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 33 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 27 1 0 0 0 0 20 44 1 0 0 0 0 21 28 2 0 0 0 0 21 45 1 0 0 0 0 22 25 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 27 31 2 0 0 0 0 27 52 1 0 0 0 0 28 31 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 M END $$$$ DR2439 CCG-208408 -OEChem-05042004292D 73 77 0 1 0 0 0 0 0999 V2000 6.8671 -1.7787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.2787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.2787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.2787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.2787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.2787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.2787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -6.2787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -7.2787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -6.2787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9589 2.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1934 -0.2514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3550 1.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1102 7.2766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.7787 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7331 -3.2787 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.5991 -2.7787 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.5991 -1.7787 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1350 -5.7787 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1350 -4.7787 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2690 -6.2787 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4030 -5.7787 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7331 -1.2787 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0010 -3.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.7787 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5369 -4.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8630 1.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9550 1.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9630 -0.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0871 1.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0948 3.2766 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2268 2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0670 0.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2230 1.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0986 4.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2345 4.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9666 4.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2384 5.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9704 5.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1063 6.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.4687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -3.5887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 -2.4687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.1587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -6.3987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.1587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -6.5887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -6.3987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.9687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 -2.6961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 -3.3863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.1587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 -3.7417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.9687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 -4.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -4.5887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -2.9687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.6587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -5.9687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -7.5887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.9687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3976 1.5771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9582 -0.9160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6329 3.5846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0170 3.3634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6158 2.6747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6964 4.4720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5023 4.4612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1838 -0.8713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7026 6.0920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5085 6.0812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5744 7.5887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 23 1 0 0 0 0 2 20 1 0 0 0 0 2 24 1 0 0 0 0 3 20 1 0 0 0 0 3 25 1 0 0 0 0 4 16 1 0 0 0 0 4 57 1 0 0 0 0 5 23 1 0 0 0 0 5 27 1 0 0 0 0 6 17 1 0 0 0 0 6 58 1 0 0 0 0 7 18 1 0 0 0 0 7 59 1 0 0 0 0 8 19 1 0 0 0 0 8 60 1 0 0 0 0 9 21 1 0 0 0 0 9 61 1 0 0 0 0 10 22 1 0 0 0 0 10 62 1 0 0 0 0 11 29 1 0 0 0 0 11 32 1 0 0 0 0 12 34 1 0 0 0 0 12 70 1 0 0 0 0 13 35 2 0 0 0 0 14 41 1 0 0 0 0 14 73 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 23 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 25 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 30 2 0 0 0 0 28 29 2 0 0 0 0 28 63 1 0 0 0 0 29 31 1 0 0 0 0 30 34 1 0 0 0 0 30 64 1 0 0 0 0 31 34 2 0 0 0 0 31 35 1 0 0 0 0 32 33 1 0 0 0 0 32 36 1 0 0 0 0 32 65 1 0 0 0 0 33 35 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 68 1 0 0 0 0 38 40 2 0 0 0 0 38 69 1 0 0 0 0 39 41 2 0 0 0 0 39 71 1 0 0 0 0 40 41 1 0 0 0 0 40 72 1 0 0 0 0 M END $$$$ DR2441 K-6015 -OEChem-05042004292D 46 47 0 1 0 0 0 0 0999 V2000 5.1350 0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -1.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -1.3450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -0.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -0.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 0.6299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 0.6299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7751 1.1181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1551 2.1919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9791 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2191 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4450 3.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 2.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 11 2 1 1 0 0 0 2 13 1 0 0 0 0 7 3 1 1 0 0 0 3 30 1 0 0 0 0 8 4 1 6 0 0 0 4 31 1 0 0 0 0 9 5 1 6 0 0 0 5 32 1 0 0 0 0 6 12 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 1 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 15 33 1 0 0 0 0 16 18 2 0 0 0 0 16 34 1 0 0 0 0 17 21 2 0 0 0 0 17 36 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 M END $$$$ DR2442 BCP-13538 -OEChem-05042004302D 76 76 0 0 0 0 0 0 0999 V2000 12.2763 4.7790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9162 3.0848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0110 6.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 4.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 5.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.6354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 3.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 6.8674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 3.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 5.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4148 8.2559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5635 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5635 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2544 4.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8725 4.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0635 5.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5635 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5853 3.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6974 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4295 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6974 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4295 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2981 4.9869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5635 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9891 5.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7020 7.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7238 7.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4366 8.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0839 8.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1276 9.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7749 9.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7690 6.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7690 6.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4986 3.0034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1699 3.4911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9444 5.1080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6880 4.3189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4389 4.3189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1825 5.1080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4783 5.6196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6486 5.6196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1605 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9664 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1605 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9664 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6842 4.9006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2765 4.3673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5635 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6031 6.0242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0108 6.5576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3159 7.1832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7236 7.7165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1098 7.2185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7022 6.6852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8227 8.3775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4150 7.8442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4656 8.5104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6314 9.2901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7173 9.6064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9360 10.0045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 9.2232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3646 10.1417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5833 10.5397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1852 9.7585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 5.2180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 4.5277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3516 6.2134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6613 6.6120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4590 3.7324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 5.4454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.4454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5790 7.4044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 23 1 0 0 0 0 2 18 2 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 32 1 0 0 0 0 4 73 1 0 0 0 0 5 35 1 0 0 0 0 5 74 1 0 0 0 0 6 35 2 0 0 0 0 7 36 1 0 0 0 0 7 75 1 0 0 0 0 8 37 1 0 0 0 0 8 76 1 0 0 0 0 9 36 2 0 0 0 0 10 37 2 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 22 2 0 0 0 0 20 47 1 0 0 0 0 21 24 2 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 23 25 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 30 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 31 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 34 37 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 M END $$$$ DR2443 AUS-131 -OEChem-05042004302D 32 34 0 1 0 0 0 0 0999 V2000 6.0682 -1.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -1.7568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 1.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -0.2327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0682 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4668 0.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6697 0.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1463 -1.8153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5449 -1.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -0.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 -0.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9353 1.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 15 1 0 0 0 0 2 31 1 0 0 0 0 3 18 1 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 1 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 24 1 0 0 0 0 11 16 1 0 0 0 0 11 25 1 0 0 0 0 12 17 2 0 0 0 0 12 26 1 0 0 0 0 13 15 2 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 16 18 2 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 17 30 1 0 0 0 0 M END $$$$ DR2444 MUG trihydrate -OEChem-05042004302D 41 43 0 1 0 0 0 0 0999 V2000 5.1350 -0.6296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.6296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.6296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.6296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.3704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6431 2.3772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5191 3.9155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.6296 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 -2.1296 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -2.1296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -1.1296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -1.1296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -0.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8510 3.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7490 3.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9793 3.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6511 3.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.7496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -1.4396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -3.9396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -2.3196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.2496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 0.5604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.1804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7466 4.5596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2830 4.4423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4388 4.2056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6755 3.3613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 13 2 1 1 0 0 0 2 16 1 0 0 0 0 10 3 1 1 0 0 0 3 31 1 0 0 0 0 11 4 1 6 0 0 0 4 32 1 0 0 0 0 12 5 1 6 0 0 0 5 33 1 0 0 0 0 6 15 1 0 0 0 0 6 37 1 0 0 0 0 7 15 2 0 0 0 0 8 20 1 0 0 0 0 8 25 1 0 0 0 0 9 25 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 15 1 1 0 0 0 14 30 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 17 34 1 0 0 0 0 18 21 2 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 M END $$$$ DR2447 Imipenem -OEChem-05042003512D 37 38 0 1 0 0 0 0 0999 V2000 7.2192 -0.2887 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2273 1.8894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9665 -1.5014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9186 -2.2567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2713 -2.7919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6804 -0.7887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2192 1.4434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7192 2.3094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6804 0.2113 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6721 0.2155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6314 0.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6721 -0.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9665 0.9240 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6314 -1.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2192 -0.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9405 -2.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7192 0.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7192 0.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2192 1.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5491 1.0511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8865 -0.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1684 0.8303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3793 1.0867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5290 1.3633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8408 1.2664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4008 0.5079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1592 0.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7898 2.3287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8269 1.1879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1366 0.7894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1102 -2.8463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6116 -0.0332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3018 0.3653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5292 0.9064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3392 2.3094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4092 2.8463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 18 1 0 0 0 0 13 2 1 1 0 0 0 2 29 1 0 0 0 0 3 12 2 0 0 0 0 4 17 1 0 0 0 0 4 32 1 0 0 0 0 5 17 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 19 1 0 0 0 0 7 20 2 0 0 0 0 8 20 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 6 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 22 1 1 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 13 16 1 0 0 0 0 13 25 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END $$$$ DR2448 Nitrosoglutathione -OEChem-05042003512D 38 37 0 1 0 0 0 0 0999 V2000 7.7331 -0.9050 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 1.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.9050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.5950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 0.1201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 0.1201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 1.5700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 1.5700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8112 -0.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2097 -0.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5957 1.5700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7987 1.5700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4662 0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 18 1 0 0 0 0 2 17 2 0 0 0 0 3 19 2 0 0 0 0 4 20 1 0 0 0 0 4 37 1 0 0 0 0 5 20 2 0 0 0 0 6 22 1 0 0 0 0 6 38 1 0 0 0 0 7 22 2 0 0 0 0 8 12 2 0 0 0 0 14 9 1 6 0 0 0 9 17 1 0 0 0 0 9 29 1 0 0 0 0 16 10 1 1 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 19 1 0 0 0 0 11 21 1 0 0 0 0 11 34 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 25 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 20 1 0 0 0 0 16 28 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 M END $$$$ DR2449 DB-053072 -OEChem-05042003522D 9 8 0 0 0 0 0 0 0999 V2000 3.7320 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 6 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 M CHG 1 2 -1 M END $$$$ DR2450 Racecadotril -OEChem-05042003522D 50 51 0 1 0 0 0 0 0999 V2000 5.4641 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 19 1 0 0 0 0 2 11 2 0 0 0 0 3 18 1 0 0 0 0 3 20 1 0 0 0 0 4 18 2 0 0 0 0 5 19 2 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 13 16 2 0 0 0 0 13 35 1 0 0 0 0 14 18 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 2 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 24 26 2 0 0 0 0 24 47 1 0 0 0 0 25 27 2 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 M END $$$$ DR2451 Benzyloxyresorufin -OEChem-05042003532D 36 39 0 0 0 0 0 0 0999 V2000 5.5301 0.2503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0602 0.2744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.7498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -0.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -1.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -0.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -1.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -0.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 0.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 -1.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -1.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 -0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7923 0.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 0.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -1.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -1.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6602 -0.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7884 1.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5243 0.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6525 1.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5205 1.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2829 0.9049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2829 -2.4044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7319 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5315 -0.6987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3286 -0.6957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 0.9049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -2.4044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6626 -0.8356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2503 1.5890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0625 -0.0202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6501 2.4044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0562 1.5998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 3 17 2 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 15 2 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 24 1 0 0 0 0 11 12 2 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 16 18 2 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 18 31 1 0 0 0 0 19 21 1 0 0 0 0 19 32 1 0 0 0 0 20 22 2 0 0 0 0 20 33 1 0 0 0 0 21 23 2 0 0 0 0 21 34 1 0 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 M END $$$$ DR2452 Ginsenoside Rh2 -OEChem-05042003542D 106110 0 1 0 0 0 0 0999 V2000 5.1643 1.8253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.3649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1728 4.2170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.3649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -6.3649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -7.3649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -6.3649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.8649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7681 0.3353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7643 1.3353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9040 -0.1680 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8920 -1.2096 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8963 1.8320 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7920 -1.7339 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6801 -0.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0361 0.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1018 2.8046 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0322 1.3286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4987 2.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6921 -1.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8046 -2.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 2.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9421 -1.7339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7522 0.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7497 1.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0279 -0.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.3649 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9295 -2.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4311 3.5463 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8046 -2.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3113 -3.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7604 4.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6894 2.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0674 5.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.8649 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 -5.8649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3966 5.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -6.3649 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -4.8649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -5.8649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7036 6.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0329 7.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6814 7.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6385 -0.5958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2074 2.3298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5314 -2.1532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2921 -0.2670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8824 0.4181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4251 0.4340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8263 -0.2548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4044 3.5989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4965 1.0166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8661 1.5058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0340 2.3181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9079 -1.7908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3017 -1.0964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6790 3.1055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9590 3.5174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7398 -1.1478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3300 -1.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8623 -0.0974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3624 0.6228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6422 1.1229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6444 0.5545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3607 1.0602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8550 1.7765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3400 -0.1705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4922 -0.3942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4046 -3.6739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3199 -2.7056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7137 -3.4000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8094 -3.4311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4246 -2.8063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7998 -2.1911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7767 -3.9951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6254 -4.2155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8458 -3.3668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6286 1.5132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2123 4.5779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3797 3.7987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2735 3.3355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2295 2.4598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1052 2.4157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0426 4.8232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6154 4.9498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4480 5.7291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.2449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -6.4849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7905 5.8513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.6749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.2449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.4849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -6.9849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -3.8900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -3.8900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -7.6749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -6.9849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4928 8.0907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6171 8.1348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5731 7.2591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8116 6.5370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2875 7.2734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5512 7.7493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18 1 1 1 0 0 0 1 80 1 0 0 0 0 27 2 1 1 0 0 0 35 2 1 1 0 0 0 29 3 1 1 0 0 0 3 86 1 0 0 0 0 4 35 1 0 0 0 0 4 39 1 0 0 0 0 36 5 1 6 0 0 0 5 95 1 0 0 0 0 38 6 1 1 0 0 0 6 98 1 0 0 0 0 40 7 1 6 0 0 0 7 99 1 0 0 0 0 8 42 1 0 0 0 0 8106 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 24 1 1 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 10 25 1 6 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 45 1 6 0 0 0 12 14 1 0 0 0 0 12 23 1 0 0 0 0 12 26 1 1 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 46 1 1 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 47 1 6 0 0 0 15 20 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 18 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 22 1 0 0 0 0 17 29 1 0 0 0 0 17 52 1 6 0 0 0 18 53 1 0 0 0 0 19 22 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 27 1 0 0 0 0 21 30 1 0 0 0 0 21 31 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 28 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 27 28 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 32 34 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 33 83 1 0 0 0 0 33 84 1 0 0 0 0 33 85 1 0 0 0 0 34 37 1 0 0 0 0 34 87 1 0 0 0 0 34 88 1 0 0 0 0 35 36 1 0 0 0 0 35 89 1 0 0 0 0 36 38 1 0 0 0 0 36 90 1 0 0 0 0 37 41 2 0 0 0 0 37 91 1 0 0 0 0 38 40 1 0 0 0 0 38 92 1 0 0 0 0 39 40 1 0 0 0 0 39 42 1 1 0 0 0 39 93 1 0 0 0 0 40 94 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 42 96 1 0 0 0 0 42 97 1 0 0 0 0 43100 1 0 0 0 0 43101 1 0 0 0 0 43102 1 0 0 0 0 44103 1 0 0 0 0 44104 1 0 0 0 0 44105 1 0 0 0 0 M END $$$$ DR2453 Tazobactam -OEChem-05042003542D 32 34 0 1 0 0 0 0 0999 V2000 4.6650 1.4754 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3560 2.4265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4740 2.0632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3049 -1.8368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9521 -1.3016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7139 0.1664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9753 0.4854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8414 -0.0146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5845 0.6545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2528 0.6664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7139 1.1664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6650 -0.1426 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7056 1.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7056 0.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0618 0.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0618 1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9740 -1.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1832 1.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1778 1.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 2.0062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2266 -0.5810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7074 1.7905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0856 1.1714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6158 -0.3521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4085 -0.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4262 0.7526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5634 1.6186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6974 1.7558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4965 -2.4265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7684 1.9242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4878 2.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 4 15 2 0 0 0 0 5 18 1 0 0 0 0 5 30 1 0 0 0 0 6 18 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 19 1 0 0 0 0 9 10 2 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 6 0 0 0 12 14 1 0 0 0 0 12 21 1 6 0 0 0 13 18 1 6 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 19 20 2 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 M END $$$$ DR2455 Olmesartan medoxomil -OEChem-05042003552D 71 75 0 0 0 0 0 0 0999 V2000 2.3644 -1.0698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5578 1.1116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8636 0.7515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0712 2.5509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9021 4.1601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5657 3.5215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9361 -0.9424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -2.1449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3233 -0.3547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9413 -0.3547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6323 0.5964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6323 0.5964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3590 -1.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 -1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0226 -0.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8316 -1.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8022 -0.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5748 -2.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2544 -2.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4635 -0.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6682 -0.9424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3668 -3.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 0.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6682 -1.9424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5342 -0.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1100 -4.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4002 -1.9424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5342 -2.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4002 -0.9424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2663 -2.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3499 2.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1323 -1.9424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2663 -3.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0931 2.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9983 -2.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1323 -3.9424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1323 -0.9424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9885 3.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9983 -3.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1225 4.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5712 3.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2007 0.0325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4036 0.0325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1496 -2.8384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9033 -2.0803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -2.1040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1896 -2.7854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8710 -2.2336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0801 -0.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5283 0.4368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 -0.1150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7920 -3.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0383 -4.1100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1313 -2.2524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5342 0.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6951 -4.7141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5708 -4.6682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5249 -3.7926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5342 -3.0624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9372 -0.6324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0214 2.6155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7751 1.8575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7293 -3.7524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5353 -2.1324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1323 -4.5624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5353 -3.7524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4325 4.7903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5856 4.5634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8125 3.7164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2679 1.0980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 54 1 0 0 0 0 2 23 1 0 0 0 0 2 31 1 0 0 0 0 3 23 2 0 0 0 0 4 34 1 0 0 0 0 4 41 1 0 0 0 0 5 38 1 0 0 0 0 5 41 1 0 0 0 0 6 41 2 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 14 1 0 0 0 0 8 16 2 0 0 0 0 9 11 1 0 0 0 0 9 37 2 0 0 0 0 10 12 2 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 71 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 15 2 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 22 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 24 28 1 0 0 0 0 24 55 1 0 0 0 0 25 29 2 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 30 32 1 0 0 0 0 30 33 2 0 0 0 0 31 34 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 35 2 0 0 0 0 32 37 1 0 0 0 0 33 36 1 0 0 0 0 33 64 1 0 0 0 0 34 38 2 0 0 0 0 35 39 1 0 0 0 0 35 65 1 0 0 0 0 36 39 2 0 0 0 0 36 66 1 0 0 0 0 38 40 1 0 0 0 0 39 67 1 0 0 0 0 40 68 1 0 0 0 0 40 69 1 0 0 0 0 40 70 1 0 0 0 0 M END $$$$ DR2456 Levofloxacin -OEChem-05042003562D 46 49 0 1 0 0 0 0 0999 V2000 6.3301 2.6342 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5541 -0.3726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9179 0.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9644 -2.8348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8008 -1.3181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3462 -1.4073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4482 -1.9351 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 1.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5461 -1.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2233 -1.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4520 -2.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0556 -0.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0690 -1.3522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9448 -1.8350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.6593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.6593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.5265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 3.2168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9869 -2.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.7419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.0516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 3.6092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 3.6092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9360 -1.3034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3325 -1.9963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2431 -2.4897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8320 -2.9374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4544 -3.5550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0720 -2.9327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.6711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.4442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.5973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5074 -3.1342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 2 17 1 0 0 0 0 3 23 2 0 0 0 0 4 26 1 0 0 0 0 4 46 1 0 0 0 0 5 26 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 20 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 24 1 0 0 0 0 9 15 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 16 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 17 1 0 0 0 0 11 22 1 1 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 19 2 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 21 2 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 20 25 2 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 M END $$$$ DR2457 Ertapenem -OEChem-05042003572D 58 61 0 1 0 0 0 0 0999 V2000 7.6567 -2.9985 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4040 -4.2112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 -2.0426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3561 -4.9664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7088 -5.5017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4751 0.8515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5021 5.1917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5202 3.7904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1179 -3.4985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3592 -1.0498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1976 1.0325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1179 -2.4985 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1096 -2.4943 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0690 -2.1894 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1096 -3.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6567 -2.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -3.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4040 -1.7858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3780 -1.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1567 -2.1324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6648 -0.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7500 -1.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1513 -2.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3780 -4.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4931 -0.5498 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3886 0.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0931 2.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9021 2.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1796 2.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7976 3.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0750 3.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8840 4.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6066 4.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9866 -1.6587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3240 -2.8188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6305 -1.7510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9665 -1.3465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9676 -1.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5696 -0.6487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7883 -1.0468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5376 -2.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2633 -0.9821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8265 -0.2218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0662 -0.6587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3856 -0.7173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2131 -1.5289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1513 -2.6479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7679 -2.0927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0131 -0.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9256 -0.7976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5477 -5.5561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7640 0.7804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4685 2.3627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6780 2.0694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5086 3.6805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8192 4.6327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0037 5.5561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 20 1 1 1 0 0 0 2 15 2 0 0 0 0 18 3 1 6 0 0 0 3 51 1 0 0 0 0 4 24 1 0 0 0 0 4 52 1 0 0 0 0 5 24 2 0 0 0 0 6 26 2 0 0 0 0 7 33 1 0 0 0 0 7 58 1 0 0 0 0 8 33 2 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 10 23 1 0 0 0 0 10 25 1 0 0 0 0 10 50 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 53 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 6 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 35 1 1 0 0 0 14 16 1 0 0 0 0 14 19 1 1 0 0 0 14 36 1 0 0 0 0 16 17 2 0 0 0 0 17 24 1 0 0 0 0 18 21 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 25 26 1 1 0 0 0 25 49 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 28 54 1 0 0 0 0 29 31 1 0 0 0 0 29 55 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 M END $$$$ DR2464 Dihydrodaidzein -OEChem-05042003592D 31 33 0 1 0 0 0 0 0999 V2000 6.0682 -1.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -1.7568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 1.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -0.2327 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9343 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1463 -1.8153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5449 -1.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -0.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 -0.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9353 1.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 7 2 0 0 0 0 3 16 1 0 0 0 0 3 30 1 0 0 0 0 4 19 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 17 1 0 0 0 0 11 23 1 0 0 0 0 12 18 2 0 0 0 0 12 24 1 0 0 0 0 13 15 2 0 0 0 0 13 25 1 0 0 0 0 14 16 2 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 17 19 2 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 M END $$$$ DR2466 Man-b-4MU -OEChem-05042003592D 42 44 0 1 0 0 0 0 0999 V2000 5.1350 -0.6296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.6296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.6296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.6296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6431 2.3772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5191 3.9155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.6296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -2.1296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -2.1296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -1.1296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -1.1296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -0.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8510 3.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7490 3.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9793 3.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6511 3.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.7496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.7496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -1.4396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -0.1547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -0.1547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.9396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.2496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -2.3196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 0.5604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.1804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7466 4.5596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2830 4.4423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4388 4.2056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6755 3.3613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 13 2 1 1 0 0 0 2 15 1 0 0 0 0 9 3 1 1 0 0 0 3 32 1 0 0 0 0 10 4 1 6 0 0 0 4 33 1 0 0 0 0 11 5 1 1 0 0 0 5 34 1 0 0 0 0 6 14 1 0 0 0 0 6 35 1 0 0 0 0 7 19 1 0 0 0 0 7 24 1 0 0 0 0 8 24 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 1 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 17 20 2 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 M END $$$$ DR2467 Cyanidin-3-glucoside -OEChem-05042003592D 54 56 0 1 0 0 0 0 0999 V2000 8.5991 1.7143 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 5.1350 -1.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.7857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.2143 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.2308 1.2112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9889 4.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.7857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.7857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.2857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -2.7857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -2.7857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -1.7857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -1.7857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0910 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8831 2.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0830 2.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9851 3.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.4057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -0.8107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -0.8107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.9057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.9057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4236 3.0596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.8343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5449 3.0707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 0.0243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6904 1.5150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4532 4.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -3.0957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 -1.4757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 17 3 1 1 0 0 0 3 19 1 0 0 0 0 13 4 1 1 0 0 0 4 41 1 0 0 0 0 14 5 1 6 0 0 0 5 42 1 0 0 0 0 15 6 1 6 0 0 0 6 43 1 0 0 0 0 7 18 1 0 0 0 0 7 44 1 0 0 0 0 8 20 2 0 0 0 0 8 23 1 0 0 0 0 9 25 1 0 0 0 0 9 51 1 0 0 0 0 10 30 1 0 0 0 0 10 52 1 0 0 0 0 11 31 1 0 0 0 0 11 53 1 0 0 0 0 12 33 1 0 0 0 0 12 54 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 1 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 46 1 0 0 0 0 27 31 1 0 0 0 0 27 47 1 0 0 0 0 28 32 2 0 0 0 0 28 48 1 0 0 0 0 29 30 2 0 0 0 0 29 49 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 50 1 0 0 0 0 M CHG 2 1 -1 8 1 M END $$$$ DR2468 Deoxycholic acid -OEChem-05042004002D 68 71 0 1 0 0 0 0 0999 V2000 7.0628 1.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -3.3515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7640 3.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1212 1.5747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 -0.2992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 -1.2992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 -1.7992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 -1.2992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2868 -1.8060 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 0.0055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 0.2008 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1968 -0.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 -2.8476 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 -1.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -2.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 -0.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -3.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -1.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 0.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1857 0.9560 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3433 -3.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 -0.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -1.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -2.8549 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1642 1.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5179 1.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4749 2.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4534 2.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 -2.1444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -2.2185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 -0.8742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7148 0.1374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5259 0.5108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 0.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 -0.4069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 -3.6976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -2.1708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -1.9132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -3.4211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -2.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -1.2139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.3845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 -3.8444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -3.8414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 -0.7753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 -0.7599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 0.7008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.3208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 0.7008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3783 1.5454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -3.8734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -3.8703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -0.8109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 -0.1861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -0.8013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -1.1846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -1.8713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 -3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5259 1.5108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1848 0.5426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7780 1.0749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9793 2.1144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1038 2.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0564 1.2863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4543 2.7324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8611 2.2001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3707 3.3974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 6 0 0 0 1 59 1 0 0 0 0 24 2 1 6 0 0 0 2 65 1 0 0 0 0 3 28 1 0 0 0 0 3 68 1 0 0 0 0 4 28 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 19 1 1 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 29 1 6 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 30 1 1 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 6 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 1 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 10 32 1 6 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 13 36 1 1 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 23 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 6 0 0 0 20 50 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 25 27 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 28 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 M END $$$$ DR2470 Lanosterol -OEChem-05042004022D 81 84 0 1 0 0 0 0 0999 V2000 2.5357 -3.2258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 -0.1735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 -1.1735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 0.1313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2868 -1.6803 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0628 -1.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 -2.7219 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1968 -1.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 -1.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 0.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 -0.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 -0.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -3.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -2.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -3.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -1.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1857 1.0818 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 0.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 -2.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -2.7291 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4120 -1.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 -0.6803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8467 -4.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8466 -4.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1642 1.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5179 1.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4749 2.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4534 2.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7640 3.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7425 3.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0962 4.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7148 0.2632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 -3.5719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -2.0451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -1.7874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 0.8015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 0.8015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -1.0882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.2587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 0.4092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 -0.2811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -3.2954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -2.5995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 -3.7187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -3.7156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 -0.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 -0.6342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3783 1.6711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 0.8265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.4465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 0.8265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 -2.1735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 -2.7935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 -2.1735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 -3.3491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -1.0589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -1.7456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -0.6851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 -0.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -0.6756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3085 -3.8316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5387 -4.6777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3848 -4.4475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3109 -4.4478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 -4.6715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3824 -3.8236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1848 0.6684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7780 1.2007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9793 2.2402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1038 2.2876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0564 1.4120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4543 2.8582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8611 2.3259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8674 1.9833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8704 2.9948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3492 3.7294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6147 4.2082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5577 4.5536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6821 4.6010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6347 3.7255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20 1 1 1 0 0 0 1 72 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 2 18 1 1 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 19 1 6 0 0 0 4 11 1 0 0 0 0 4 17 1 0 0 0 0 4 32 1 6 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 5 22 1 1 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 33 1 6 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 20 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 21 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 6 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 27 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 27 28 1 0 0 0 0 27 73 1 0 0 0 0 27 74 1 0 0 0 0 28 29 2 0 0 0 0 28 75 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 M END $$$$ DR2471 CB-3304 -OEChem-05042004032D 53 57 0 1 0 0 0 0 0999 V2000 6.5678 0.1136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5047 -0.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3170 -1.6905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3170 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9425 2.7779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8739 1.8634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9808 2.3882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8387 -1.9744 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.7448 -1.4606 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7563 -0.4606 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6387 -1.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8387 -3.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6387 -2.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7448 -3.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9584 0.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5047 -1.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9746 -1.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2800 1.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5047 -3.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3708 -1.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3708 -2.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2740 1.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9776 -0.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6208 1.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3184 0.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6400 1.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9006 -2.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3708 0.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2833 3.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0128 -1.0285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5090 -0.8556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2278 -2.9100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6296 -3.5998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3511 -4.0089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1494 -3.9997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -0.9354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4389 -1.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6625 -2.0068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5047 -4.1152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7782 -0.6497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7103 0.5685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3615 -2.9100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3615 -2.0805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6808 -0.5322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9077 0.3148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0608 0.5417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7495 3.9386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8746 3.9961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8171 3.1212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 2.8014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3919 2.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1208 1.5852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 22 1 0 0 0 0 2 16 1 0 0 0 0 2 28 1 0 0 0 0 3 20 1 0 0 0 0 3 27 1 0 0 0 0 4 21 1 0 0 0 0 4 27 1 0 0 0 0 5 24 1 0 0 0 0 5 29 1 0 0 0 0 6 22 2 0 0 0 0 7 26 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 6 0 0 0 10 15 1 0 0 0 0 10 32 1 1 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 19 2 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 18 2 0 0 0 0 15 23 1 0 0 0 0 16 20 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 22 1 0 0 0 0 18 24 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 23 25 2 0 0 0 0 23 41 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 M END $$$$ DR2473 Nafronyl oxalate -OEChem-05042004052D 69 70 0 1 0 0 0 0 0999 V2000 7.6636 5.1255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3662 4.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6341 4.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.8873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 5.3873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.3873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.8873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2322 2.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7681 6.1200 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.6341 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8546 6.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5002 6.1200 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1854 5.7836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6854 4.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3662 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5002 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3662 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2322 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5002 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2322 9.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3662 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2322 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1262 7.5853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5002 9.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3662 9.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1262 9.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0982 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3662 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0322 8.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0322 9.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0982 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3662 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2881 5.7823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0327 7.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2356 7.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1646 7.0637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3530 6.8912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5002 6.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7706 6.2443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6838 5.4192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1190 4.6654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8770 4.3279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5782 6.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9768 6.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9632 7.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7556 3.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1541 3.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8428 3.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4443 3.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1190 6.9654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9632 9.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3662 10.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1190 10.2746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7088 1.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3103 2.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1541 2.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7556 1.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5680 7.7871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5680 9.4529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4782 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0982 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7182 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7462 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3662 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9862 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 5.1973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 16 1 0 0 0 0 2 21 1 0 0 0 0 3 16 2 0 0 0 0 4 33 1 0 0 0 0 4 68 1 0 0 0 0 5 34 1 0 0 0 0 5 69 1 0 0 0 0 6 33 2 0 0 0 0 7 34 2 0 0 0 0 8 22 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 19 47 1 0 0 0 0 20 25 1 0 0 0 0 20 26 2 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 29 1 0 0 0 0 23 52 1 0 0 0 0 24 25 2 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 26 30 1 0 0 0 0 26 55 1 0 0 0 0 27 31 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 32 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 30 2 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 34 1 0 0 0 0 M END $$$$ DR2476 Isomaltose -OEChem-05042004102D 45 46 0 1 0 0 0 0 0999 V2000 4.2690 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5369 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 19 1 0 0 0 0 2 12 1 0 0 0 0 2 22 1 0 0 0 0 16 3 1 6 0 0 0 3 21 1 0 0 0 0 13 4 1 6 0 0 0 4 38 1 0 0 0 0 14 5 1 6 0 0 0 5 39 1 0 0 0 0 15 6 1 1 0 0 0 6 40 1 0 0 0 0 17 7 1 6 0 0 0 7 41 1 0 0 0 0 18 8 1 1 0 0 0 8 42 1 0 0 0 0 20 9 1 6 0 0 0 9 43 1 0 0 0 0 10 22 1 0 0 0 0 10 44 1 0 0 0 0 11 23 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 1 0 0 0 12 24 1 0 0 0 0 13 18 1 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 19 1 0 0 0 0 17 29 1 0 0 0 0 18 20 1 0 0 0 0 18 30 1 0 0 0 0 19 23 1 1 0 0 0 19 31 1 0 0 0 0 20 22 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 M END $$$$ DR2478 Raffinose -OEChem-05042004102D 66 68 0 1 0 0 0 0 0999 V2000 7.7331 2.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 1.9709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.8369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.6631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4058 4.5582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4184 3.6733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.6631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.6631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4023 4.4842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.6631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.6631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6947 1.8187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.6631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.6631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.8369 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1979 3.5801 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2844 3.1733 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 1.3369 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3889 2.1788 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 0.8369 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 -0.1631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 -0.1631 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 -0.6631 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6102 3.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -3.1631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -3.6631 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6458 1.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.1631 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -2.1631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5369 -1.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7968 3.7405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3168 3.7925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.6469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5494 1.5799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 0.1469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -0.9731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9388 2.9803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1851 3.7383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 -0.0805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 -0.7707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.7831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.9731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3547 0.9623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1343 1.1280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.7831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.5431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9451 4.9731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4184 4.2933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 1.0269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -1.9731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.2831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -1.5554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 -2.2457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8630 4.8991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -3.3531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.9731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2340 1.4038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17 1 1 6 0 0 0 20 1 1 6 0 0 0 2 17 1 0 0 0 0 2 21 1 0 0 0 0 3 20 1 0 0 0 0 3 23 1 0 0 0 0 4 27 1 0 0 0 0 28 4 1 6 0 0 0 18 5 1 6 0 0 0 5 54 1 0 0 0 0 6 28 1 0 0 0 0 6 33 1 0 0 0 0 19 7 1 1 0 0 0 7 55 1 0 0 0 0 22 8 1 6 0 0 0 8 56 1 0 0 0 0 24 9 1 1 0 0 0 9 58 1 0 0 0 0 25 10 1 6 0 0 0 10 57 1 0 0 0 0 11 26 1 0 0 0 0 11 61 1 0 0 0 0 29 12 1 6 0 0 0 12 62 1 0 0 0 0 30 13 1 1 0 0 0 13 63 1 0 0 0 0 14 31 1 0 0 0 0 14 65 1 0 0 0 0 32 15 1 1 0 0 0 15 64 1 0 0 0 0 16 34 1 0 0 0 0 16 66 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 21 31 1 6 0 0 0 21 38 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 25 1 0 0 0 0 23 27 1 1 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 30 32 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 32 33 1 0 0 0 0 32 52 1 0 0 0 0 33 34 1 1 0 0 0 33 53 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 M END $$$$ DR2481 Provitamin D3 -OEChem-05042004102D 72 75 0 1 0 0 0 0 0999 V2000 2.5357 -3.6598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 -0.6074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 -1.6074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8750 -0.3027 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1968 -1.6074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0628 -0.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 -1.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 -2.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 -1.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2868 -2.1143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1968 -0.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1857 0.6478 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 -3.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -1.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -3.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 -1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1642 0.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -3.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -3.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -2.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5179 1.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -3.1631 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4749 1.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4534 2.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7640 2.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7425 3.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0962 3.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 -2.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7148 -0.1708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 -1.1824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 0.3675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 0.3675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -2.4791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -2.2214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -1.5222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.6927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 -0.0248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 -0.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3783 1.2371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 0.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.0126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 0.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 -1.0835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 -1.0682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6193 -3.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -1.1191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 -0.4943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -1.1095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1848 0.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7780 0.7667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1832 -4.2967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -4.1816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -4.1785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -1.4929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -2.1795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9793 1.8062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1038 1.8536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0564 0.9781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 -3.7831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4543 2.4242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8611 1.8919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4739 1.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0672 1.9234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1781 2.4998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8704 2.5608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3492 3.2954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6147 3.7742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5577 4.1197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6821 4.1671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6347 3.2915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23 1 1 1 0 0 0 1 65 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 13 1 1 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 29 1 6 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 30 1 6 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 31 1 6 0 0 0 6 11 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 9 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 16 2 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 1 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 18 1 0 0 0 0 12 22 1 6 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 19 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 24 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 20 23 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 23 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 24 25 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 26 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 M END $$$$ DR2482 Salicin -OEChem-05042004102D 38 39 0 1 0 0 0 0 0999 V2000 5.1350 0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -1.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -1.3450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -0.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -0.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 0.6299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 0.6299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 0.6801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 0.6801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 12 2 1 1 0 0 0 2 14 1 0 0 0 0 8 3 1 1 0 0 0 3 28 1 0 0 0 0 9 4 1 6 0 0 0 4 29 1 0 0 0 0 10 5 1 6 0 0 0 5 30 1 0 0 0 0 6 13 1 0 0 0 0 6 31 1 0 0 0 0 7 18 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 11 13 1 1 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 32 1 0 0 0 0 17 20 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 M END $$$$ DR2483 Stachyose -OEChem-05042004102D 87 90 0 1 0 0 0 0 0999 V2000 12.9292 -0.0264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2953 1.3396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.0264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.0264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.0264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5166 0.0123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7440 2.1760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 1.9736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.9736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 2.9736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9542 -0.8136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.0264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.0264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4996 3.7300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.0264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.9736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.4736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 0.4736 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.7734 0.6815 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.8779 1.6760 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0632 0.4736 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9644 2.0827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3312 0.4736 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0632 1.4736 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3312 1.4736 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1972 1.9736 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.0032 -0.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5264 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4651 -0.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.5264 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8671 -2.5264 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 -2.5264 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 -3.0264 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7565 3.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4736 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -0.0264 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 0.4736 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 1.4736 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 1.9736 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 2.9736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6129 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3979 1.3383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6002 0.7836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3655 2.2432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.1464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 2.0936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.1636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.2836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3836 -0.5262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9169 -1.1186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.9064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.9064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2531 0.5562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8546 -0.1341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.1465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.1465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.3364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4279 3.5867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1816 2.8286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 -0.9188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 -1.6091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.0936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 2.2836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1062 0.2039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2809 1.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 2.5936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.5936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.2836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0831 -1.4201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -2.7164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.3364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 3.5562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 2.8659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3707 4.3364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.5936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.0935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22 1 1 6 0 0 0 25 1 1 1 0 0 0 2 22 1 0 0 0 0 2 26 1 0 0 0 0 3 25 1 0 0 0 0 3 27 1 0 0 0 0 4 32 1 0 0 0 0 4 34 1 0 0 0 0 5 33 1 0 0 0 0 34 5 1 6 0 0 0 23 6 1 6 0 0 0 6 72 1 0 0 0 0 24 7 1 1 0 0 0 7 73 1 0 0 0 0 28 8 1 1 0 0 0 8 74 1 0 0 0 0 29 9 1 1 0 0 0 9 75 1 0 0 0 0 30 10 1 6 0 0 0 10 76 1 0 0 0 0 11 39 1 0 0 0 0 40 11 1 6 0 0 0 12 40 1 0 0 0 0 12 44 1 0 0 0 0 13 31 1 0 0 0 0 13 77 1 0 0 0 0 35 14 1 1 0 0 0 14 78 1 0 0 0 0 36 15 1 6 0 0 0 15 79 1 0 0 0 0 37 16 1 1 0 0 0 16 80 1 0 0 0 0 17 38 1 0 0 0 0 17 83 1 0 0 0 0 41 18 1 6 0 0 0 18 84 1 0 0 0 0 42 19 1 1 0 0 0 19 85 1 0 0 0 0 43 20 1 1 0 0 0 20 86 1 0 0 0 0 21 45 1 0 0 0 0 21 87 1 0 0 0 0 22 23 1 0 0 0 0 22 31 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 28 1 0 0 0 0 25 48 1 0 0 0 0 26 38 1 6 0 0 0 26 49 1 0 0 0 0 27 29 1 0 0 0 0 27 33 1 6 0 0 0 27 50 1 0 0 0 0 28 30 1 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 35 1 0 0 0 0 32 39 1 1 0 0 0 32 56 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 36 1 0 0 0 0 34 57 1 0 0 0 0 35 37 1 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 40 41 1 0 0 0 0 40 67 1 0 0 0 0 41 42 1 0 0 0 0 41 68 1 0 0 0 0 42 43 1 0 0 0 0 42 69 1 0 0 0 0 43 44 1 0 0 0 0 43 70 1 0 0 0 0 44 45 1 1 0 0 0 44 71 1 0 0 0 0 45 81 1 0 0 0 0 45 82 1 0 0 0 0 M END $$$$ DR2485 LS-69767 -OEChem-05042004102D 24 24 0 1 0 0 0 0 0999 V2000 5.0298 0.1816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4608 0.4907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6330 1.5784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1330 -1.5784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8031 1.4739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3031 -1.4739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 0.1816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2208 0.7694 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7208 -0.7694 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7208 -0.7694 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8086 1.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3086 -1.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9734 -0.2568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1085 -0.6724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3332 -0.6724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9795 2.1744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2514 1.8502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7514 -1.8502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4795 -2.1744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8852 2.1448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 -2.1448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1676 1.9755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6676 -1.9755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 7 2 1 6 0 0 0 2 20 1 0 0 0 0 8 3 1 6 0 0 0 3 21 1 0 0 0 0 9 4 1 1 0 0 0 4 22 1 0 0 0 0 5 11 1 0 0 0 0 5 23 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 6 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 M END $$$$ DR2486 Alpha-l-arabinose -OEChem-05042004102D 20 20 0 1 0 0 0 0 0999 V2000 5.1350 -0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.1550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 0.6550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -0.8450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 0.1550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -1.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -1.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 6 2 1 6 0 0 0 2 17 1 0 0 0 0 7 3 1 1 0 0 0 3 18 1 0 0 0 0 8 4 1 6 0 0 0 4 19 1 0 0 0 0 9 5 1 6 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 M END $$$$ DR2487 S-1,2-propanediol -OEChem-05042004102D 13 12 0 1 0 0 0 0 0999 V2000 2.5369 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0230 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 6 0 0 0 1 12 1 0 0 0 0 2 4 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 M END $$$$ DR2489 Melibiose -OEChem-05042004102D 45 46 0 1 0 0 0 0 0999 V2000 4.2690 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5991 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5369 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 19 1 0 0 0 0 2 12 1 0 0 0 0 2 22 1 0 0 0 0 16 3 1 6 0 0 0 3 21 1 0 0 0 0 13 4 1 6 0 0 0 4 38 1 0 0 0 0 14 5 1 6 0 0 0 5 39 1 0 0 0 0 15 6 1 1 0 0 0 6 40 1 0 0 0 0 17 7 1 1 0 0 0 7 41 1 0 0 0 0 18 8 1 1 0 0 0 8 42 1 0 0 0 0 20 9 1 6 0 0 0 9 43 1 0 0 0 0 10 22 1 0 0 0 0 10 44 1 0 0 0 0 11 23 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 1 0 0 0 12 24 1 0 0 0 0 13 18 1 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 19 1 0 0 0 0 17 29 1 0 0 0 0 18 20 1 0 0 0 0 18 30 1 0 0 0 0 19 23 1 1 0 0 0 19 31 1 0 0 0 0 20 22 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 M END $$$$ DR2491 Meropenem -OEChem-05042004102D 51 53 0 1 0 0 0 0 0999 V2000 7.6567 -1.2340 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4040 -2.4466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 -0.2781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3561 -3.2019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7088 -3.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4751 2.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1179 -1.7340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3592 0.7148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1976 2.7971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1179 -0.7339 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1096 -0.7298 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0690 -0.4249 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1096 -1.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6567 -1.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -2.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4040 -0.0212 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3780 0.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1567 -0.3679 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7500 0.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6648 0.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1513 -0.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4931 1.2148 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3780 -2.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3886 2.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0931 3.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1112 2.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9866 0.1059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3240 -1.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6305 0.0135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9665 0.4181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9676 0.3345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5696 1.1158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7883 0.7177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5376 -0.3355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3856 1.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2131 0.2356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1513 -0.8834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7679 -0.3282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2633 0.7825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8265 1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0662 1.1058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0131 1.5524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9256 0.9669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5477 -3.7916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7097 3.8564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0283 4.4082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4765 3.7268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8590 1.8239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6776 2.1382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3634 2.9567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 18 1 1 1 0 0 0 2 13 2 0 0 0 0 16 3 1 6 0 0 0 3 44 1 0 0 0 0 4 23 1 0 0 0 0 4 45 1 0 0 0 0 5 23 2 0 0 0 0 6 24 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 43 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 6 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 28 1 1 0 0 0 12 14 1 0 0 0 0 12 17 1 1 0 0 0 12 29 1 0 0 0 0 14 15 2 0 0 0 0 15 23 1 0 0 0 0 16 20 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 34 1 0 0 0 0 19 22 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 24 1 1 0 0 0 22 42 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 M END $$$$ DR2492 Cefoxitin -OEChem-05042004102D 45 47 0 1 0 0 0 0 0999 V2000 6.8671 -0.6471 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.3292 -2.8022 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.7393 -1.1513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4470 1.5656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7378 -1.8854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.8529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.3529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.8529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7414 -0.1533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.8529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7414 -0.1513 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 -0.1471 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7414 0.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2396 -1.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8723 -1.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2396 -1.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7378 -1.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7321 -1.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9380 -2.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0710 -3.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9514 -0.9686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0525 0.3830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 -0.0395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 -0.7297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 1.8278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 1.8278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5634 -1.1119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3347 -1.9584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1812 -2.1871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8226 -0.8116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1332 -0.4116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.4729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1479 -1.5362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5039 -3.2280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0049 -4.0893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.2329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 18 1 0 0 0 0 2 24 1 0 0 0 0 2 28 1 0 0 0 0 13 3 1 6 0 0 0 3 22 1 0 0 0 0 4 15 2 0 0 0 0 5 19 1 0 0 0 0 5 26 1 0 0 0 0 6 21 1 0 0 0 0 6 40 1 0 0 0 0 7 20 2 0 0 0 0 8 21 2 0 0 0 0 9 26 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 11 30 1 0 0 0 0 12 26 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 29 1 6 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 23 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 25 2 0 0 0 0 25 27 1 0 0 0 0 25 41 1 0 0 0 0 27 28 2 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 M END $$$$ DR2493 Perindopril erbumine -OEChem-05042004112D 74 74 0 1 0 0 0 0 0999 V2000 10.0395 6.0840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8339 8.9115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8339 7.1795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6787 2.1563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3251 2.6944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7503 7.2408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7038 4.5954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.2602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8041 8.5455 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8041 7.5455 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7503 8.8502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3339 8.0455 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9380 9.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9380 7.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0720 8.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0720 7.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0610 6.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3339 8.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3931 5.5459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4146 5.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0359 3.8511 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0574 4.0573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3466 2.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3896 3.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4111 3.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9894 1.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3216 0.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 4.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 5.6262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 3.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8940 9.3907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8940 6.7003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2877 9.1594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4992 9.4171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6156 7.4932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3366 9.5204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5395 9.5204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5395 6.5705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3366 6.5705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8600 9.1281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4614 8.4378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4614 7.6532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8600 6.9629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9790 5.0845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3104 4.4676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5424 6.3588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8079 5.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2867 5.1455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4539 8.9115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6426 3.7233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2887 4.6326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5311 4.3850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1583 2.7378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9159 2.9854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5389 4.1259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8044 3.6471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2832 2.9126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3720 0.7179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5363 1.4978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8601 0.8755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9075 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7830 0.0474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 4.7972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.9502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 3.7233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4399 5.9362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5930 6.1632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 5.3162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 3.5842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2130 3.3573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4399 4.2042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 4.9502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.8802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 18 1 0 0 0 0 2 50 1 0 0 0 0 3 18 2 0 0 0 0 4 23 1 0 0 0 0 4 26 1 0 0 0 0 5 23 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 19 7 1 1 0 0 0 21 7 1 6 0 0 0 7 46 1 0 0 0 0 8 28 1 0 0 0 0 8 73 1 0 0 0 0 8 74 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 6 0 0 0 10 14 1 0 0 0 0 10 33 1 6 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 18 1 1 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 27 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 M END $$$$ DR2495 Ginsenoside Re -OEChem-05042004112D 148154 0 1 0 0 0 0 0999 V2000 10.0160 -1.2197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1164 4.3461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6801 5.0425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6609 -0.1887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2839 -1.2197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0358 4.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0160 -3.2197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2839 -4.2197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0514 6.9411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5519 -3.2197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0929 7.3460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7629 5.8523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1499 -4.7197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6858 -1.7197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4123 4.1561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7480 -4.2197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7480 -6.2197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0160 -7.2197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 1.3461 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2600 1.8428 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9920 1.8495 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9040 1.3461 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2561 2.8428 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9160 0.3046 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1159 0.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9882 2.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 3.1439 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1202 3.3461 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3150 1.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0160 -0.2197 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8536 -0.2415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7282 2.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8286 1.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4881 0.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9216 0.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8924 2.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7911 0.3046 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9944 4.0932 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7785 1.3895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3536 -1.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3536 -1.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0451 3.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9437 4.4075 0.0000 C 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0 0 0 0 56111 1 0 0 0 0 56112 1 0 0 0 0 M END $$$$ DR2497 Naringin -OEChem-05042004112D 73 77 0 1 0 0 0 0 0999 V2000 6.8671 -3.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.1796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.1796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6230 1.3829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1208 1.3996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0308 2.8930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0987 4.3696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.1796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -3.6796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -3.1796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 -3.1796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 -2.1796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 -3.6796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -2.1796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4651 -3.1796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4651 -2.1796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5991 -1.6796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -1.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7671 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9670 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7551 0.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8910 1.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6269 2.3829 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9790 0.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7628 2.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8948 2.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4948 2.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4987 3.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3589 2.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3666 4.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2269 2.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2307 3.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.7996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.9896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.7996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.8696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -2.4896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.9896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.7996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -2.4896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.3696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -1.2046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -1.2046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2191 -0.6796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.0596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9791 -0.6796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.9896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.2996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 -4.9896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 -3.3696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 -1.9896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3064 -0.4611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4277 -0.4611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6293 3.0029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1632 3.3597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3661 3.3628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9630 4.1916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3565 1.7563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 1.0979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3690 4.9962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7626 2.5608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1011 4.9896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15 1 1 6 0 0 0 18 1 1 6 0 0 0 2 19 1 0 0 0 0 2 21 1 0 0 0 0 3 18 1 0 0 0 0 3 24 1 0 0 0 0 19 4 1 1 0 0 0 4 27 1 0 0 0 0 16 5 1 1 0 0 0 5 57 1 0 0 0 0 17 6 1 6 0 0 0 6 58 1 0 0 0 0 20 7 1 1 0 0 0 7 59 1 0 0 0 0 22 8 1 1 0 0 0 8 60 1 0 0 0 0 23 9 1 6 0 0 0 9 61 1 0 0 0 0 10 25 1 0 0 0 0 10 62 1 0 0 0 0 11 30 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 70 1 0 0 0 0 13 35 2 0 0 0 0 14 41 1 0 0 0 0 14 73 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 21 1 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 21 25 1 1 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 26 1 1 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 28 63 1 0 0 0 0 29 33 1 0 0 0 0 29 64 1 0 0 0 0 30 31 1 0 0 0 0 31 33 2 0 0 0 0 31 35 1 0 0 0 0 32 34 1 0 0 0 0 32 36 1 1 0 0 0 32 65 1 0 0 0 0 34 35 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 68 1 0 0 0 0 38 40 2 0 0 0 0 38 69 1 0 0 0 0 39 41 2 0 0 0 0 39 71 1 0 0 0 0 40 41 1 0 0 0 0 40 72 1 0 0 0 0 M END $$$$ DR2498 HY-N2258 -OEChem-05042004112D 76 80 0 1 0 0 0 0 0999 V2000 6.8671 -3.8696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.3696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.8696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.8696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.8696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.8696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.8696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.8696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.3696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6230 1.1930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1208 1.2096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0308 2.7030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0987 4.1796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.3696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -3.8696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -3.3696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 -3.3696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 -2.3696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 -3.8696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -2.3696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4651 -3.3696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4651 -2.3696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5991 -1.8696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -1.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7671 -0.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9670 -0.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7551 0.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8910 1.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6269 2.1929 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9790 0.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7628 2.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8948 2.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4948 2.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4987 3.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3589 2.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3666 4.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2269 2.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2307 3.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1025 5.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.9896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.9896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.9896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.7496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 -4.1796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.7496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.9896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -2.6796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -1.3946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -1.3946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2191 -0.8696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.2496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9791 -0.8696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.1796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.4896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 -5.1796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 -3.5596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 -2.1796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3064 -0.6511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4277 -0.6511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1626 1.8809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1632 3.1697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3661 3.1728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 0.9079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9630 4.0017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3565 1.5663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3690 4.8062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7626 2.3708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7225 5.1772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1049 5.7996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4825 5.1819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15 1 1 6 0 0 0 18 1 1 6 0 0 0 2 19 1 0 0 0 0 2 21 1 0 0 0 0 3 18 1 0 0 0 0 3 24 1 0 0 0 0 19 4 1 1 0 0 0 4 27 1 0 0 0 0 16 5 1 1 0 0 0 5 58 1 0 0 0 0 17 6 1 6 0 0 0 6 59 1 0 0 0 0 20 7 1 1 0 0 0 7 60 1 0 0 0 0 22 8 1 1 0 0 0 8 61 1 0 0 0 0 23 9 1 6 0 0 0 9 62 1 0 0 0 0 10 25 1 0 0 0 0 10 63 1 0 0 0 0 11 30 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 69 1 0 0 0 0 13 35 2 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 17 21 1 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 21 25 1 1 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 26 1 1 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 28 64 1 0 0 0 0 29 33 1 0 0 0 0 29 65 1 0 0 0 0 30 31 1 0 0 0 0 31 33 2 0 0 0 0 31 35 1 0 0 0 0 32 34 1 0 0 0 0 32 36 1 1 0 0 0 32 66 1 0 0 0 0 34 35 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 70 1 0 0 0 0 38 40 2 0 0 0 0 38 71 1 0 0 0 0 39 41 2 0 0 0 0 39 72 1 0 0 0 0 40 41 1 0 0 0 0 40 73 1 0 0 0 0 42 74 1 0 0 0 0 42 75 1 0 0 0 0 42 76 1 0 0 0 0 M END $$$$ DR2499 Cinnamic acid -OEChem-05042004122D 19 19 0 0 0 0 0 0 0999 V2000 4.5981 2.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 19 1 0 0 0 0 2 11 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 5 8 2 0 0 0 0 5 13 1 0 0 0 0 6 10 2 0 0 0 0 6 14 1 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 M END $$$$ DR2500 Fenofibric acid -OEChem-05042004242D 37 38 0 0 0 0 0 0 0999 V2000 8.0622 4.1550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -3.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 -1.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -3.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5420 -3.7480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -2.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 -1.1690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9220 -0.9420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 -1.7890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 3 35 1 0 0 0 0 4 10 2 0 0 0 0 5 16 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 13 15 2 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 33 1 0 0 0 0 19 21 2 0 0 0 0 19 34 1 0 0 0 0 20 22 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 M END $$$$ DR2501 Alitretinoin -OEChem-05042004122D 50 50 0 0 0 0 0 0 0999 V2000 10.7942 2.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 -2.2023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 -2.8926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -3.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -3.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 -2.8926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 -2.2023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 -0.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.0930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.7540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 -1.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -0.2731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 2.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5560 1.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5762 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 0.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8162 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3312 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 50 1 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 2 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 18 2 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 M END $$$$ DR2502 Baricitinib -OEChem-05042004112D 43 46 0 0 0 0 0 0 0999 V2000 6.3383 1.9602 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1819 2.9479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4947 0.9725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3506 1.8038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 0.7735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.7735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3538 4.1594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -3.5700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 1.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7628 0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5416 2.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1448 2.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3260 2.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -0.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2493 3.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 -0.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6844 3.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -2.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3984 0.4932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2644 0.6303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9060 2.8932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0400 2.7560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5488 2.3412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8730 1.6131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3152 1.4967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9346 1.9983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2647 -0.3691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4674 -0.3691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2632 2.8280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9066 3.6290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1055 3.2724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -1.3713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -4.1594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -2.7653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 15 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 6 19 2 0 0 0 0 7 18 3 0 0 0 0 8 21 1 0 0 0 0 8 25 2 0 0 0 0 9 23 1 0 0 0 0 9 26 1 0 0 0 0 9 41 1 0 0 0 0 10 23 2 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 20 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 35 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 26 2 0 0 0 0 24 40 1 0 0 0 0 25 43 1 0 0 0 0 26 42 1 0 0 0 0 M END $$$$ DR2503 Cefazolin -OEChem-05042004062D 43 46 0 1 0 0 0 0 0999 V2000 7.0468 -1.5407 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -0.0407 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4782 1.4538 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.6267 0.6720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 1.9593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 1.9593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8540 -0.5312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -0.0407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6267 -1.7534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2653 -1.9483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0412 -2.5793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 0.0525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6241 -1.0699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8809 -2.0363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -1.0407 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9211 -1.0449 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9211 -0.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 0.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -0.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -1.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 0.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 1.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5932 -1.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2988 -2.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 0.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6256 -1.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0933 2.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1311 -1.8622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6821 -1.6170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5702 -0.9331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9687 -1.6234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4650 -2.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7133 0.9342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9162 0.9342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7902 -2.5598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5597 -2.7676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 2.5793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2890 -0.4948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6597 2.8274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8411 3.1416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5269 2.3231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 26 1 0 0 0 0 3 26 1 0 0 0 0 3 28 1 0 0 0 0 4 18 2 0 0 0 0 5 23 1 0 0 0 0 5 39 1 0 0 0 0 6 23 2 0 0 0 0 7 24 2 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 17 9 1 1 0 0 0 9 24 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 10 27 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 12 26 2 0 0 0 0 13 14 1 0 0 0 0 13 27 2 0 0 0 0 15 28 2 0 0 0 0 16 17 1 0 0 0 0 16 30 1 6 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 24 25 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 27 40 1 0 0 0 0 28 29 1 0 0 0 0 29 41 1 0 0 0 0 29 42 1 0 0 0 0 29 43 1 0 0 0 0 M END $$$$ DR2504 Eravacycline -OEChem-05042004192D 71 75 0 1 0 0 0 0 0999 V2000 10.5194 -2.0023 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 1.5754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 2.0754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8427 2.0536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 2.1100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -0.9488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5194 2.1530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4075 2.0995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2107 -0.3755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1854 -1.9592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 0.6029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3389 1.1212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9389 0.6312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 -0.4246 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0678 0.5754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9338 -0.9246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 -0.4246 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1738 -0.9593 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7998 0.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 1.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6938 -0.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1738 1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2678 -0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2678 0.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6938 1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5998 -0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5998 0.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3252 -2.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0572 -2.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5310 -1.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5310 1.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 1.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4748 0.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4748 -0.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0472 -0.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8508 1.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0262 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5228 0.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0709 1.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2068 0.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0743 -1.2746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5353 -1.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3323 -1.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7933 -1.2746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7149 -1.2620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2892 -1.4291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0874 -1.4383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6693 2.0503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0090 -1.9359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7919 -2.7854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6414 -3.0025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7534 -2.9897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5976 -2.7530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3609 -1.9087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2334 2.1683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2155 2.4261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0105 -0.7792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5334 -0.0171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3365 1.7412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4272 -0.3653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9848 -0.9798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3510 1.4078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5388 1.5772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0528 2.4692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8369 -1.1574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5935 -0.8170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0258 -0.0616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9359 0.7632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4676 1.6044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6706 1.6013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 15 2 1 6 0 0 0 2 48 1 0 0 0 0 3 20 2 0 0 0 0 4 22 1 0 0 0 0 4 55 1 0 0 0 0 5 25 1 0 0 0 0 5 56 1 0 0 0 0 6 23 2 0 0 0 0 7 31 1 0 0 0 0 7 65 1 0 0 0 0 8 32 2 0 0 0 0 9 40 2 0 0 0 0 18 10 1 6 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 32 1 0 0 0 0 11 58 1 0 0 0 0 11 59 1 0 0 0 0 12 33 1 0 0 0 0 12 40 1 0 0 0 0 12 60 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 41 1 6 0 0 0 15 20 1 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 17 44 1 6 0 0 0 18 23 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 25 2 0 0 0 0 21 26 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 24 32 1 0 0 0 0 25 27 1 0 0 0 0 26 27 1 0 0 0 0 26 30 2 0 0 0 0 27 31 2 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 34 1 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 34 57 1 0 0 0 0 35 37 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 36 38 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 39 40 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 M END $$$$ DR2505 CS-6969 -OEChem-05042003542D 75 78 0 1 0 0 0 0 0999 V2000 2.5357 -3.6598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1212 1.2665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 -0.6074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 -1.6074 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 -2.1074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 -1.6074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8750 -0.3027 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 -0.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2868 -2.1143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 -1.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 -0.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 -1.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -3.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1857 0.6478 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 -3.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -1.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -3.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 -1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -3.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -2.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1642 0.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -3.1631 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5179 1.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4749 1.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4534 2.0108 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.7640 2.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7425 3.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0962 3.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 -2.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -2.5267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 -1.1824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7148 -0.1708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 0.3675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 0.3675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -2.4791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -2.2214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 -0.0248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 -0.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -1.5222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.6927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -3.7293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -3.0334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3783 1.2371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 0.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.0126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 0.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 -1.0835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 -1.0682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1832 -4.2967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -1.1191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 -0.4943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -1.1095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -4.1816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -4.1785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -1.4929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -2.1795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1848 0.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7780 0.7667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 -3.7831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9793 1.8062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1038 1.8536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0564 0.9781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4543 2.4242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8611 1.8919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0601 2.1386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9567 3.5506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7279 1.3943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8704 2.5608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3492 3.2954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6147 3.7742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5577 4.1197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6821 4.1671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6347 3.2915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23 1 1 1 0 0 0 1 66 1 0 0 0 0 2 26 1 0 0 0 0 2 69 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 1 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 30 1 6 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 31 1 1 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 6 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 33 1 6 0 0 0 8 11 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 1 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 18 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 22 1 0 0 0 0 14 24 1 6 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 23 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 23 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 25 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 26 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 27 1 0 0 0 0 26 67 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 68 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 M END $$$$ DR2506 Hombreol -OEChem-05042003572D 53 56 0 1 0 0 0 0 0999 V2000 9.1857 2.1128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -2.1948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 -0.1425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0628 -0.6425 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9288 -0.1425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2868 -0.6493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9288 0.8575 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2787 -1.6909 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 0.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -1.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 -0.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 1.1623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1808 -2.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -0.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -2.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 0.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -0.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -1.6981 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9329 0.2825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -1.0618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 -0.9877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 -2.5409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 1.4401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 0.7499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 1.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 1.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -2.2644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -1.5685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -1.0141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -0.7564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4875 1.2585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 -2.6877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -2.6846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 0.3814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 0.3968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.0572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 0.7723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -2.7166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -2.7135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 0.3459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 0.9706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 0.3554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 1.8575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 2.4775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 1.8575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -0.0279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -0.7146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8686 -1.3850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7924 2.2406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13 1 1 1 0 0 0 1 52 1 0 0 0 0 21 2 1 6 0 0 0 2 53 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 22 1 6 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 23 1 1 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 6 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 1 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 1 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 8 25 1 6 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 20 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 M END $$$$ DR2509 Bile acid -OEChem-05042004102D 69 72 0 1 0 0 0 0 0999 V2000 7.0628 1.4774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9506 -3.0540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -3.0749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7640 3.5462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1212 1.8513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 -0.0226 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.9288 -1.0226 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0628 -1.5226 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1968 -1.0226 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2868 -1.5294 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.8750 0.2821 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0628 0.4774 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1968 -0.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 -2.5710 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 -1.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -2.5641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4586 -0.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -3.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -0.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 0.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1857 1.2327 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3433 -3.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 -0.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -1.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -2.5783 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1642 1.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5179 1.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4749 2.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4534 2.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9944 -1.6391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6021 -1.8284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7337 -0.7126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4875 0.3783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5259 0.7874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 -0.1302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 -3.4210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -1.8942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -1.6365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6116 -2.2469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.9373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.1079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 -3.5678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -3.5647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 -0.4987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 -0.4833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 0.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.5974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 0.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3783 1.8220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -3.5967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -3.5936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -0.5342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 0.0905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -0.5247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -0.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -1.5947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 -3.1983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5259 1.7874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1848 0.8192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7780 1.3515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9578 -3.6740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9793 2.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1038 2.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0564 1.5629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4543 3.0091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8611 2.4768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3707 3.6740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 6 0 0 0 1 59 1 0 0 0 0 2 16 1 0 0 0 0 2 62 1 0 0 0 0 25 3 1 6 0 0 0 3 66 1 0 0 0 0 4 29 1 0 0 0 0 4 69 1 0 0 0 0 5 29 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 23 1 0 0 0 0 11 17 1 0 0 0 0 11 21 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 14 37 1 1 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 24 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 21 50 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 28 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 M END $$$$ DR2511 Glutamic acid -OEChem-05042004012D 19 18 0 1 0 0 0 0 0999 V2000 5.4641 1.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.5477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 18 1 0 0 0 0 2 10 1 0 0 0 0 2 19 1 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 7 5 1 1 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 M END $$$$ DR2512 CPC-211 -OEChem-05042004032D 7 6 0 0 0 0 0 0 0999 V2000 2.0000 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7320 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 M CHG 1 3 -1 M END $$$$ DR2513 Glyceryl trinitrate -OEChem-05042004122D 20 19 0 0 0 0 0 0 0999 V2000 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 1.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 10 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 M CHG 6 4 -1 6 -1 7 -1 10 1 11 1 12 1 M END $$$$ DR2514 Ketotifen -OEChem-05042004082D 41 44 0 0 0 0 0 0 0999 V2000 2.3899 1.9496 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5698 3.5458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5037 -2.5458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5037 -0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3697 -1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6377 -1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3697 -2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6376 -2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5037 0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4047 0.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6027 0.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6272 1.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5037 -3.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3802 1.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0037 2.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0037 2.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1572 0.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7480 0.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6177 2.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1549 0.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3867 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9803 -1.1535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5818 -0.4632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4256 -0.4632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0271 -1.1535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5818 -2.6284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9803 -1.9382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0271 -1.9381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4256 -2.6284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8837 -3.5458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5037 -4.1658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1237 -3.5458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5623 2.9138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8658 3.2493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0123 -0.4349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6914 -0.2370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7487 2.7913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 0.8972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6078 0.0438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9784 1.6678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 20 1 0 0 0 0 2 16 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 2 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 17 2 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 19 2 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 17 21 1 0 0 0 0 17 36 1 0 0 0 0 18 20 2 0 0 0 0 18 37 1 0 0 0 0 19 22 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 M END $$$$ DR2515 Methimazole -OEChem-05042003552D 13 13 0 0 0 0 0 0 0999 V2000 4.5691 -0.2414 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -0.5202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 1.0186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 0.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -1.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 1.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -0.1240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1890 -1.5202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -2.1402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4290 -1.5202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6734 1.5202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9446 1.5202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 M END $$$$ DR2516 Methylglyoxal -OEChem-05042004292D 9 8 0 0 0 0 0 0 0999 V2000 2.8660 -1.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.9769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 9 1 0 0 0 0 M END $$$$ DR2517 Nomifensine -OEChem-05042004132D 36 38 0 1 0 0 0 0 0999 V2000 5.5321 -1.3246 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.9176 -2.8592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.1754 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5321 -0.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 2.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 3.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 0.4854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1426 -0.4323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7441 0.2580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2675 -2.2996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0646 -2.2996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 0.8300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0881 -2.3615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 -2.1346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7081 -1.2877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.6575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 1.3654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2631 1.3654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.0083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3843 -3.1754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4581 -3.1630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 2.9854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2631 2.9854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 3.7954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 9 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 12 2 0 0 0 0 10 15 2 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 15 1 0 0 0 0 12 28 1 0 0 0 0 13 16 1 0 0 0 0 13 29 1 0 0 0 0 14 17 2 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 18 2 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 M END $$$$ DR2518 TBI-698 -OEChem-05042004312D 28 28 0 0 0 0 0 0 0999 V2000 2.0000 -2.5950 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.9050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 4.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 4.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 14 2 0 0 0 0 3 7 1 0 0 0 0 3 14 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 13 2 0 0 0 0 5 16 1 0 0 0 0 5 26 1 0 0 0 0 6 16 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 M END $$$$ DR2602 PS-3435 -OEChem-05042004122D 24 24 0 0 0 0 0 0 0999 V2000 2.8660 -2.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.1181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.1919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 9 1 0 0 0 0 2 23 1 0 0 0 0 3 14 1 0 0 0 0 3 24 1 0 0 0 0 4 14 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 15 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 M END $$$$ DR2603 Dibekacin -OEChem-05042004132D 68 70 0 1 0 0 0 0 0999 V2000 6.8671 -2.2785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.7215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.2785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.2785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.4535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.2785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.2785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.7785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.2785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 1.5875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.2785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 0.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 5.0516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.2785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 0.2215 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -0.7785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 -0.7785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 0.7215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 0.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.7785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6350 1.5875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -3.7785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -4.2785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6350 1.5875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -3.7785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -2.7785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1350 2.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 3.3195 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6350 3.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -1.5885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -0.4685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4287 1.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3437 0.1138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9451 0.8041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -3.4685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3250 1.0506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -4.5885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0150 1.5875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.4685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 -0.9685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.8985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9871 1.5875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0571 2.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6601 2.8521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6601 2.0550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2550 3.3195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7427 3.9301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0524 3.5316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -1.8036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -1.8036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.5885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -5.5885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6100 3.7870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6100 4.5841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5150 0.7215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4450 0.1845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -3.9685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.8985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9450 5.5885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0150 5.0516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14 1 1 6 0 0 0 20 1 1 6 0 0 0 15 2 1 6 0 0 0 21 2 1 6 0 0 0 16 3 1 1 0 0 0 3 52 1 0 0 0 0 4 20 1 0 0 0 0 4 26 1 0 0 0 0 5 21 1 0 0 0 0 5 28 1 0 0 0 0 22 6 1 6 0 0 0 6 64 1 0 0 0 0 25 7 1 6 0 0 0 7 65 1 0 0 0 0 8 30 1 0 0 0 0 8 68 1 0 0 0 0 17 9 1 1 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 18 10 1 1 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 23 11 1 1 0 0 0 11 58 1 0 0 0 0 11 59 1 0 0 0 0 24 12 1 6 0 0 0 12 62 1 0 0 0 0 12 63 1 0 0 0 0 13 31 1 0 0 0 0 13 66 1 0 0 0 0 13 67 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 22 1 0 0 0 0 20 39 1 0 0 0 0 21 24 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 25 1 0 0 0 0 23 42 1 0 0 0 0 24 27 1 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 30 1 1 0 0 0 26 45 1 0 0 0 0 27 29 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 31 1 1 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 M END $$$$ DR2604 Kalopanaxsaponin I -OEChem-05042004142D 136143 0 1 0 0 0 0 0999 V2000 9.4651 0.5900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2862 -1.1808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3783 3.7109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5296 2.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.0900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -5.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9862 2.1598 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1182 2.6565 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 12.2102 2.1461 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.8503 2.6631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2062 1.1045 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 14.0063 1.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2729 0.5512 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1103 0.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8464 3.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2812 2.7066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1144 3.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7383 4.2012 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 15.7463 2.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6463 3.6909 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3312 1.0900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6319 1.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6503 2.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2140 3.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3353 2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9785 4.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1959 1.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7090 5.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5881 4.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6380 5.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7795 -0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7796 -0.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5839 5.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5181 3.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1246 6.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1247 6.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.0900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7331 0.5900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8671 1.0900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7331 2.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.0900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8671 -0.9100 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8671 -1.9100 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0010 -2.4100 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1350 -0.9100 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1350 -1.9100 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2690 -0.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.9100 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1350 -4.9100 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2690 -5.4100 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4030 -3.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.9100 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 13.6540 2.9685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2110 0.4845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2265 0.5388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6150 1.2362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7148 0.1097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5130 0.1158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6876 3.1748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8894 3.1872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9001 4.2382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5042 3.5464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2692 4.5215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3435 1.6606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1417 1.6544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7948 1.4011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1585 0.9959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0323 0.9228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1053 1.7966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8617 2.0664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2608 2.7577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8340 3.1437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2164 3.7661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5941 3.1485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1285 2.7595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7241 2.0713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9761 4.7798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6141 1.5105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4102 1.1430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7777 1.9391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4843 5.8637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1012 5.1633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7994 3.6469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1985 4.3382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2575 -0.7058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2514 0.0912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2403 -0.0128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4737 -0.8580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3189 -0.6245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1951 5.2110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7907 5.8992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6663 6.4183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4263 7.2616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5830 7.0216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6568 7.0228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8065 7.2366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5926 6.3863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.4700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6004 -1.7154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9188 3.4071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.4000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 3.0650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 3.0650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.7100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -1.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.2100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.5300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -2.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5790 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9590 -0.9469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.2900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.5300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.7200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 -3.3274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 -4.0176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -6.0300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -6.7200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31 1 1 1 0 0 0 1 47 1 0 0 0 0 2 41 1 0 0 0 0 2109 1 0 0 0 0 3 44 1 0 0 0 0 3110 1 0 0 0 0 4 44 2 0 0 0 0 5 47 1 0 0 0 0 5 50 1 0 0 0 0 6 48 1 0 0 0 0 6 52 1 0 0 0 0 7 49 1 0 0 0 0 7117 1 0 0 0 0 8 51 1 0 0 0 0 8118 1 0 0 0 0 9 52 1 0 0 0 0 9 55 1 0 0 0 0 10 53 1 0 0 0 0 10123 1 0 0 0 0 11 54 1 0 0 0 0 11 58 1 0 0 0 0 12 56 1 0 0 0 0 12127 1 0 0 0 0 13 58 1 0 0 0 0 13 61 1 0 0 0 0 14 59 1 0 0 0 0 14134 1 0 0 0 0 15 60 1 0 0 0 0 15135 1 0 0 0 0 16 62 1 0 0 0 0 16136 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 17 32 1 1 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 18 63 1 0 0 0 0 19 21 1 0 0 0 0 19 26 1 0 0 0 0 19 34 1 1 0 0 0 20 25 1 0 0 0 0 20 29 1 0 0 0 0 20 37 1 6 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 64 1 0 0 0 0 22 24 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 23 31 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 1 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 25 28 1 0 0 0 0 25 36 2 0 0 0 0 26 35 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 27 36 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 28 30 1 0 0 0 0 28 38 1 0 0 0 0 28 73 1 0 0 0 0 29 33 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 33 1 0 0 0 0 30 39 1 0 0 0 0 30 44 1 1 0 0 0 31 35 1 0 0 0 0 31 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 34 82 1 0 0 0 0 34 83 1 0 0 0 0 34 84 1 0 0 0 0 35 85 1 0 0 0 0 35 86 1 0 0 0 0 36 87 1 0 0 0 0 37 88 1 0 0 0 0 37 89 1 0 0 0 0 37 90 1 0 0 0 0 38 40 1 0 0 0 0 38 91 1 0 0 0 0 38 92 1 0 0 0 0 39 43 1 0 0 0 0 39 93 1 0 0 0 0 39 94 1 0 0 0 0 40 43 1 0 0 0 0 40 45 1 0 0 0 0 40 46 1 0 0 0 0 41 95 1 0 0 0 0 41 96 1 0 0 0 0 42 97 1 0 0 0 0 42 98 1 0 0 0 0 42 99 1 0 0 0 0 43100 1 0 0 0 0 43101 1 0 0 0 0 45102 1 0 0 0 0 45103 1 0 0 0 0 45104 1 0 0 0 0 46105 1 0 0 0 0 46106 1 0 0 0 0 46107 1 0 0 0 0 47 48 1 0 0 0 0 47108 1 0 0 0 0 48 49 1 0 0 0 0 48111 1 0 0 0 0 49 51 1 0 0 0 0 49112 1 0 0 0 0 50 51 1 0 0 0 0 50113 1 0 0 0 0 50114 1 0 0 0 0 51115 1 0 0 0 0 52 53 1 0 0 0 0 52116 1 0 0 0 0 53 54 1 0 0 0 0 53119 1 0 0 0 0 54 56 1 0 0 0 0 54120 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 55121 1 0 0 0 0 56122 1 0 0 0 0 57124 1 0 0 0 0 57125 1 0 0 0 0 57126 1 0 0 0 0 58 59 1 0 0 0 0 58128 1 0 0 0 0 59 60 1 0 0 0 0 59129 1 0 0 0 0 60 62 1 0 0 0 0 60130 1 0 0 0 0 61 62 1 0 0 0 0 61131 1 0 0 0 0 61132 1 0 0 0 0 62133 1 0 0 0 0 M END $$$$ DR2605 Kalopanaxsaponin H -OEChem-05042004142D 140147 0 1 0 0 0 0 0999 V2000 9.4651 0.5900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2862 -1.1808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3783 3.7109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5296 2.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.0900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -5.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9862 2.1598 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1182 2.6565 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2102 2.1461 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.8503 2.6631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2062 1.1045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.0063 1.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2729 0.5512 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1103 0.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8464 3.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2812 2.7066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1144 3.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7383 4.2012 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7463 2.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6463 3.6909 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3312 1.0900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6319 1.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6503 2.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2140 3.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3353 2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9785 4.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1959 1.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7090 5.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5881 4.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6380 5.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7795 -0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7796 -0.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5839 5.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5181 3.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1246 6.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1247 6.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.0900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 0.5900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8671 1.0900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 2.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.0900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8671 -0.9100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8671 -1.9100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -2.4100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -0.9100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -1.9100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -0.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.9100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -4.9100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -5.4100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -3.9100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -4.9100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5369 -3.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8527 3.0843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2127 0.2545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2265 0.5388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6150 1.2362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7148 0.1097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5130 0.1158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6876 3.1748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8894 3.1872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9001 4.2382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5042 3.5464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4661 4.6403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3435 1.6606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1417 1.6544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7948 1.4011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1585 0.9959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0323 0.9228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1053 1.7966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8617 2.0664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2608 2.7577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8340 3.1437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2164 3.7661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5941 3.1485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1285 2.7595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7241 2.0713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9761 4.7798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6141 1.5105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4102 1.1430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7777 1.9391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4843 5.8637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1012 5.1633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7994 3.6469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1985 4.3382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2575 -0.7058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2514 0.0912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2403 -0.0128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4737 -0.8580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3189 -0.6245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1951 5.2110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7907 5.8992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6663 6.4183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4263 7.2616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5830 7.0216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6568 7.0228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8065 7.2366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5926 6.3863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.4700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6004 -1.7154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9188 3.4071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.4000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 3.0650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 3.0650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.7100 0.0000 H 0 0 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0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32 1 1 1 0 0 0 48 1 1 1 0 0 0 2 42 1 0 0 0 0 2111 1 0 0 0 0 3 45 1 0 0 0 0 3112 1 0 0 0 0 4 45 2 0 0 0 0 5 48 1 0 0 0 0 5 51 1 0 0 0 0 6 49 1 0 0 0 0 53 6 1 1 0 0 0 50 7 1 1 0 0 0 7119 1 0 0 0 0 52 8 1 1 0 0 0 8120 1 0 0 0 0 9 53 1 0 0 0 0 9 56 1 0 0 0 0 54 10 1 6 0 0 0 10125 1 0 0 0 0 55 11 1 6 0 0 0 59 11 1 1 0 0 0 57 12 1 1 0 0 0 12129 1 0 0 0 0 13 59 1 0 0 0 0 13 62 1 0 0 0 0 60 14 1 6 0 0 0 14135 1 0 0 0 0 61 15 1 1 0 0 0 15138 1 0 0 0 0 63 16 1 6 0 0 0 16139 1 0 0 0 0 17 64 1 0 0 0 0 17140 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 23 1 0 0 0 0 18 33 1 1 0 0 0 19 20 1 0 0 0 0 19 28 1 0 0 0 0 19 65 1 6 0 0 0 20 22 1 0 0 0 0 20 27 1 0 0 0 0 20 35 1 1 0 0 0 21 26 1 0 0 0 0 21 30 1 0 0 0 0 21 38 1 6 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 66 1 6 0 0 0 23 25 1 0 0 0 0 23 67 1 0 0 0 0 23 68 1 0 0 0 0 24 32 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 1 0 0 0 25 69 1 0 0 0 0 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0 0 0 0 51115 1 0 0 0 0 51116 1 0 0 0 0 52117 1 0 0 0 0 53 54 1 0 0 0 0 53118 1 0 0 0 0 54 55 1 0 0 0 0 54121 1 0 0 0 0 55 57 1 0 0 0 0 55122 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 6 0 0 0 56123 1 0 0 0 0 57124 1 0 0 0 0 58126 1 0 0 0 0 58127 1 0 0 0 0 58128 1 0 0 0 0 59 60 1 0 0 0 0 59130 1 0 0 0 0 60 61 1 0 0 0 0 60131 1 0 0 0 0 61 63 1 0 0 0 0 61132 1 0 0 0 0 62 63 1 0 0 0 0 62 64 1 1 0 0 0 62133 1 0 0 0 0 63134 1 0 0 0 0 64136 1 0 0 0 0 64137 1 0 0 0 0 M END $$$$ DR2606 Liquiritin -OEChem-05042004152D 52 55 0 1 0 0 0 0 0999 V2000 4.2690 -2.4276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.4276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.4276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.4276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.4276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.4276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.0724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6530 5.1175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.4276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -3.9276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -3.9276 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -2.9276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -2.9276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5369 -2.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5724 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 -1.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.9276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9850 4.6140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7771 3.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7851 4.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8830 5.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -4.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -3.6176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.3076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -2.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 -3.0102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -4.1175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5244 2.1801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9230 1.4898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -1.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 0.3824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4445 4.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3104 3.2631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8806 5.7617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6554 5.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 14 2 1 1 0 0 0 2 17 1 0 0 0 0 10 3 1 1 0 0 0 3 38 1 0 0 0 0 11 4 1 6 0 0 0 4 39 1 0 0 0 0 12 5 1 6 0 0 0 5 40 1 0 0 0 0 6 15 1 0 0 0 0 6 46 1 0 0 0 0 7 16 1 0 0 0 0 7 26 1 0 0 0 0 8 24 2 0 0 0 0 9 29 1 0 0 0 0 9 52 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 1 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 6 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 21 23 2 0 0 0 0 21 45 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 30 2 0 0 0 0 27 49 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 30 51 1 0 0 0 0 M END $$$$ DR2609 TU-199 -OEChem-05042004242D 42 44 0 1 0 0 0 0 0999 V2000 7.9939 0.6020 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 11.4939 -1.9961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 1.4680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 1.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9939 0.6020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.2027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4939 -0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 -0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9939 -1.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9939 -1.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 0.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4939 -0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4939 -1.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9939 0.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 -0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.1020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 -1.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9113 -0.4761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6016 -0.8746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6029 1.9961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9570 -1.6861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1839 -2.5330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0309 -2.3061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3039 1.1389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 -0.8840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1139 -0.2640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 0.3560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 -2.6161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1139 -1.9961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 -1.3761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.6389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 12 1 0 0 0 0 2 23 1 0 0 0 0 4 22 1 0 0 0 0 4 24 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 5 27 1 0 0 0 0 6 9 2 0 0 0 0 6 18 1 0 0 0 0 7 13 2 0 0 0 0 7 16 1 0 0 0 0 8 16 1 0 0 0 0 8 22 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 21 2 0 0 0 0 20 32 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 M END $$$$ DR2614 Beta-ionone -OEChem-05042004242D 34 34 0 0 0 0 0 0 0999 V2000 3.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 0.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 11 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 2 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 M END $$$$ DR2618 Glucotropaeolin -OEChem-05042004252D 45 46 0 1 0 0 0 0 0999 V2000 6.0010 -0.5950 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.4050 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 3.2710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 1.5390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -2.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -1.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -2.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -1.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5369 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -0.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 -1.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0791 0.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4776 1.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 3.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17 1 1 1 0 0 0 1 19 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 2 0 0 0 0 2 11 2 0 0 0 0 3 15 1 0 0 0 0 3 17 1 0 0 0 0 13 4 1 1 0 0 0 4 34 1 0 0 0 0 14 5 1 6 0 0 0 5 35 1 0 0 0 0 16 6 1 6 0 0 0 6 36 1 0 0 0 0 7 18 1 0 0 0 0 7 37 1 0 0 0 0 8 12 1 0 0 0 0 9 45 1 0 0 0 0 12 19 2 3 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 15 18 1 1 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 23 25 2 0 0 0 0 23 41 1 0 0 0 0 24 26 2 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 M END $$$$ DR2625 Oxolithocholic acid -OEChem-05042004052D 66 69 0 1 0 0 0 0 0999 V2000 7.0628 1.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -3.3515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7640 3.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1212 1.5747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 -1.7992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 -1.2992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 -1.2992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 -0.2992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2868 -1.8060 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2787 -2.8476 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 0.0055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0789 -2.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 -1.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 -0.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -3.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 -0.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 0.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -1.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -3.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1857 0.9560 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 0.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 -0.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -1.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -2.8549 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1642 1.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5179 1.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4749 2.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4534 2.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -2.2185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 -2.1444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 -0.8742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 -3.6976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7148 0.1374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -3.4211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -2.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -2.1708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -1.9132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 0.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 -0.4069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 -3.8444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -3.8414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -1.2139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.3845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 -0.7753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 -0.7599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -3.8734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -3.8703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3783 1.5454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 0.7008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.3208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 0.7008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -0.8109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 -0.1861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -0.8013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -1.1846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -1.8713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 -3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1848 0.5426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7780 1.0749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9793 2.1144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1038 2.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0564 1.2863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4543 2.7324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8611 2.2001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3707 3.3974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 24 2 1 6 0 0 0 2 63 1 0 0 0 0 3 28 1 0 0 0 0 3 66 1 0 0 0 0 4 28 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 29 1 1 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 30 1 6 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 31 1 6 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 8 21 1 1 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 1 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 10 32 1 1 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 11 33 1 6 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 18 23 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 24 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 6 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 25 27 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 28 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 M END $$$$ DR2626 PNA-l-rhamnopyranoside -OEChem-05042004052D 35 36 0 1 0 0 0 0 0999 V2000 4.2690 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.9050 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.1350 3.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.4050 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -2.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -2.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -1.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -1.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5369 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 -0.0581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 -1.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 13 2 1 1 0 0 0 2 15 1 0 0 0 0 9 3 1 6 0 0 0 3 29 1 0 0 0 0 10 4 1 1 0 0 0 4 30 1 0 0 0 0 11 5 1 6 0 0 0 5 31 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 6 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 32 1 0 0 0 0 17 19 2 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 M CHG 2 6 -1 8 1 M END $$$$ DR2629 NCI-C55958 -OEChem-05042004072D 17 17 0 0 0 0 0 0 0999 V2000 2.5369 0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1550 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1550 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2690 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 5 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 M CHG 2 2 -1 5 1 M END $$$$ DR2630 Quercetin -OEChem-05042004152D 32 34 0 0 0 0 0 0 0999 V2000 6.0682 -0.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 1.7296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 2.7642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 2.7296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.2945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -2.7704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -1.7704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 1.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -0.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 1.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 1.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -0.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -1.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -0.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -0.9250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 -1.5804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 1.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.8496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 0.0396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 2.3496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 3.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1294 -3.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9353 -1.4604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 12 1 0 0 0 0 2 28 1 0 0 0 0 3 14 1 0 0 0 0 3 29 1 0 0 0 0 4 13 2 0 0 0 0 5 16 1 0 0 0 0 5 30 1 0 0 0 0 6 20 1 0 0 0 0 6 31 1 0 0 0 0 7 22 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 17 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 16 18 2 0 0 0 0 17 20 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 19 21 2 0 0 0 0 19 26 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 27 1 0 0 0 0 M END $$$$ DR2631 Stigmasterol -OEChem-05042004162D 78 81 0 1 0 0 0 0 0999 V2000 2.5357 -3.6598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 -0.6074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 -1.6074 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 -2.1074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 -1.6074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8750 -0.3027 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 -0.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2868 -2.1143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 -1.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 -0.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 -1.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -3.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 -3.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1857 0.6478 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3599 -1.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -3.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 -1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -3.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -2.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -3.1631 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5179 1.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1642 0.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4749 1.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4534 2.0108 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7640 2.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1212 1.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7425 3.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0962 3.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0997 1.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 -2.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -2.5267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 -1.1824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7148 -0.1708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 0.3675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 0.3675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -2.4791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -2.2214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 -0.0248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 -0.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -1.5222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.6927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -3.7293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -3.0334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 0.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.0126 0.0000 H 0 0 0 0 0 0 0 0 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0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 3.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 3.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4450 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8700 0.0000 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7.3831 11.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1483 9.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3801 10.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6141 10.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8459 9.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6316 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7656 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 7.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6316 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8996 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4190 8.9640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0205 8.2737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9737 8.2737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5752 8.9640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0205 7.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4190 6.7988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5752 6.7987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9737 7.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 0.0000 7.0282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 1 65 1 0 0 0 0 2 36 1 0 0 0 0 2 66 1 0 0 0 0 3 37 1 0 0 0 0 3 67 1 0 0 0 0 4 38 1 0 0 0 0 4 68 1 0 0 0 0 5 35 2 0 0 0 0 6 36 2 0 0 0 0 7 37 2 0 0 0 0 8 38 2 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 23 1 0 0 0 0 10 18 1 0 0 0 0 10 30 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 24 2 0 0 0 0 18 22 2 0 0 0 0 19 20 1 0 0 0 0 19 25 2 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 26 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 27 1 0 0 0 0 24 54 1 0 0 0 0 25 28 1 0 0 0 0 25 55 1 0 0 0 0 26 29 2 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 31 32 2 0 0 0 0 31 35 1 0 0 0 0 31 61 1 0 0 0 0 32 36 1 0 0 0 0 32 62 1 0 0 0 0 33 34 2 0 0 0 0 33 37 1 0 0 0 0 33 63 1 0 0 0 0 34 38 1 0 0 0 0 34 64 1 0 0 0 0 M END $$$$ DR2634 Clemastine fumarate -OEChem-05042004162D 62 63 0 1 0 0 0 0 0999 V2000 1.6200 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5373 10.8163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2071 11.3163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6712 12.3163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0732 9.8163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6145 5.8366 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.6200 5.7320 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2133 6.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9564 7.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8224 6.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 4.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 4.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2836 5.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 4.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6200 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4860 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7540 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4860 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7540 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4860 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7540 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4860 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7540 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8052 10.8163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9392 11.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6712 11.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0732 10.8163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9577 5.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8488 7.1472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6763 6.3356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3208 7.8163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4957 7.7296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4121 6.6231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0746 7.3811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0123 4.2554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 4.6540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2277 5.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5374 5.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8229 4.6786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6985 4.6327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7444 5.5083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 3.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0230 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2170 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0230 5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2170 5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0230 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2170 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0230 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2170 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 7.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8052 10.1963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9392 11.9363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0742 11.1263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6702 11.0063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 13 1 0 0 0 0 15 2 1 6 0 0 0 3 31 1 0 0 0 0 3 61 1 0 0 0 0 4 32 1 0 0 0 0 4 62 1 0 0 0 0 5 31 2 0 0 0 0 6 32 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 1 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 23 1 0 0 0 0 19 50 1 0 0 0 0 20 24 2 0 0 0 0 20 51 1 0 0 0 0 21 25 1 0 0 0 0 21 52 1 0 0 0 0 22 26 2 0 0 0 0 22 53 1 0 0 0 0 23 27 2 0 0 0 0 23 54 1 0 0 0 0 24 27 1 0 0 0 0 24 55 1 0 0 0 0 25 28 2 0 0 0 0 25 56 1 0 0 0 0 26 28 1 0 0 0 0 26 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 29 59 1 0 0 0 0 30 32 1 0 0 0 0 30 60 1 0 0 0 0 M END $$$$ DR2635 Methysergide maleate -OEChem-05042004162D 65 67 0 1 0 0 0 0 0999 V2000 8.3010 5.6278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4215 9.1244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 5.8722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 3.8722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.3722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 3.8722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8332 5.6275 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 12.8212 1.4373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1613 7.1311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8171 4.5860 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9511 4.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6831 4.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0330 5.6344 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9351 6.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6831 3.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8171 2.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9511 3.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0411 4.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8332 1.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3011 2.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7049 6.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0411 2.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1651 6.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9351 1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0330 1.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2825 0.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2933 7.6278 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4292 7.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2894 8.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5613 7.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5565 5.0053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2937 3.9783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8952 4.6686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0319 6.2544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3361 6.6282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5378 6.6312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5078 4.2767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9189 2.3594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0087 5.5770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2454 6.4212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4011 6.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5078 2.8953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9375 0.3967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4949 1.2296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6970 7.4432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7324 0.2641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5685 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8326 0.8361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2957 7.0078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0325 6.6479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8296 6.6510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9004 8.5224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4992 9.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8692 8.1592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0231 7.9290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2533 7.0830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4191 9.7444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.4922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 5.6822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.5622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 3.2522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 29 1 0 0 0 0 2 61 1 0 0 0 0 3 33 1 0 0 0 0 3 64 1 0 0 0 0 4 34 1 0 0 0 0 4 65 1 0 0 0 0 5 33 2 0 0 0 0 6 34 2 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 26 1 0 0 0 0 9 23 1 0 0 0 0 27 9 1 1 0 0 0 9 49 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 1 0 0 0 11 17 1 0 0 0 0 11 18 2 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 13 23 1 1 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 22 1 0 0 0 0 18 41 1 0 0 0 0 19 24 2 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 25 2 0 0 0 0 22 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 53 1 0 0 0 0 28 30 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 31 62 1 0 0 0 0 32 34 1 0 0 0 0 32 63 1 0 0 0 0 M END $$$$ DR2636 HY-N0791 -OEChem-05042004162D 55 58 0 1 0 0 0 0 0999 V2000 5.1350 -2.7856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.7856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.7857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.7857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.7857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.2856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6431 0.2212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.7856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9793 1.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7336 5.7836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.7857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -4.2857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -4.2857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -3.2856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -3.2856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -2.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.2144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8510 1.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7490 1.7836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6511 1.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7452 2.7836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8772 3.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6093 3.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8734 4.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6054 4.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7375 4.7836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.9056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.9056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.6656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -2.3107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -2.3107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.0956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -5.4056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -5.4056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -1.5956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1892 1.5707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5790 -0.7487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9590 -1.8226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3415 2.9682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1474 2.9790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3353 4.5882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1412 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0 79163 1 0 0 0 0 79164 1 0 0 0 0 80165 1 0 0 0 0 80166 1 0 0 0 0 80167 1 0 0 0 0 81170 1 0 0 0 0 81171 1 0 0 0 0 M END $$$$ DR2645 Glycitein -OEChem-05042004182D 33 35 0 0 0 0 0 0 0999 V2000 5.5301 -1.4279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 1.5721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 2.0721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 0.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 0.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 0.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 0.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 0.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -1.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 1.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 0.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 2.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 0.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 1.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0038 1.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 1.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 -1.2379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7252 1.8821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.5479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 2.6921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5312 0.2621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0024 -2.0721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6238 1.5938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0062 2.2162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 1.5986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3972 1.7621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 2 13 1 0 0 0 0 2 21 1 0 0 0 0 3 9 2 0 0 0 0 4 15 1 0 0 0 0 4 29 1 0 0 0 0 5 20 1 0 0 0 0 5 33 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 14 2 0 0 0 0 8 12 2 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 13 15 2 0 0 0 0 14 24 1 0 0 0 0 16 18 1 0 0 0 0 16 25 1 0 0 0 0 17 19 2 0 0 0 0 17 26 1 0 0 0 0 18 20 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 28 1 0 0 0 0 21 30 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 M END $$$$ DR2646 BG-0375 -OEChem-05042004182D 60 62 0 1 0 0 0 0 0999 V2000 5.0292 0.8891 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1918 2.2162 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2525 9.8867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7884 11.8868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5204 9.8867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6544 10.3868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0954 3.9807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2276 5.7827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 3.0798 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6587 4.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0982 4.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2248 5.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6643 4.9564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 3.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9057 2.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1527 2.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1283 1.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7937 6.6837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9152 2.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9302 1.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1432 2.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3757 0.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1462 1.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6827 0.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3780 0.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9122 1.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6804 0.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4561 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3865 11.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5204 11.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3865 10.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6544 11.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8591 3.6047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1025 4.3741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1621 5.1689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5013 3.8876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1599 3.4386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8216 5.8759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1631 6.3249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2204 5.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1609 4.5945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0878 3.3488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3913 3.6842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 6.9527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5247 7.2423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2351 6.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7843 3.2263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2742 3.2263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5206 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5378 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9251 0.4787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5040 2.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1333 0.4787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0362 1.9949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.1189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8761 1.0827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9234 11.6968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5204 12.5068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2525 9.2668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2515 11.5768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 20 1 0 0 0 0 2 23 1 0 0 0 0 2 28 1 0 0 0 0 3 31 1 0 0 0 0 3 59 1 0 0 0 0 4 32 1 0 0 0 0 4 60 1 0 0 0 0 5 31 2 0 0 0 0 6 32 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 23 2 0 0 0 0 19 47 1 0 0 0 0 20 24 2 0 0 0 0 21 26 1 0 0 0 0 21 48 1 0 0 0 0 22 25 2 0 0 0 0 22 49 1 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 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0 0 6.9418 0.8567 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9637 1.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5817 -0.8375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6036 -0.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8907 -1.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9344 -1.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9563 -1.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 -1.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 -0.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5306 -3.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -1.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -0.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8615 -4.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3498 4.7099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3498 2.0099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8389 4.4789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0498 4.7353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6557 4.7315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8673 4.4739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8673 2.2459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6557 1.9883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1712 2.8075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3602 3.7746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3602 2.9452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5270 0.3959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8573 -0.2233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0926 1.6710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3572 1.1935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8348 0.4581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0097 4.2259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3901 -0.2479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8358 -0.0548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0778 -0.3011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7022 -1.9476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4602 -1.7013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4788 -2.4976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0621 0.2470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9123 -3.9714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0780 -3.1917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8942 -2.1608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4775 0.5838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4007 -3.8111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4466 -4.6867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3222 -4.6408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3936 -0.6201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 16 1 0 0 0 0 2 47 1 0 0 0 0 3 16 2 0 0 0 0 4 21 1 0 0 0 0 4 26 1 0 0 0 0 5 21 2 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 17 7 1 1 0 0 0 19 7 1 6 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 6 0 0 0 9 12 1 0 0 0 0 9 32 1 6 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 16 1 1 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 24 53 1 0 0 0 0 25 28 2 0 0 0 0 25 54 1 0 0 0 0 26 29 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 30 2 0 0 0 0 27 57 1 0 0 0 0 28 30 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 M END $$$$ DR2652 Fumarate -OEChem-05042004192D 10 9 0 0 0 0 0 0 0999 V2000 6.3301 -0.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 M CHG 2 1 -1 2 -1 M END $$$$ DR2654 Gluconasturtiin -OEChem-05042004192D 48 49 0 1 0 0 0 0 0999 V2000 6.0010 -0.5950 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.9050 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0991 0.0390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0991 1.7710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.9050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -2.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -2.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -1.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -1.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5369 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -0.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 -1.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5244 1.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9230 0.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 1.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 2.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 4.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 1.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17 1 1 1 0 0 0 1 19 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 2 0 0 0 0 2 11 2 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 13 4 1 1 0 0 0 4 35 1 0 0 0 0 14 5 1 6 0 0 0 5 36 1 0 0 0 0 15 6 1 6 0 0 0 6 37 1 0 0 0 0 7 18 1 0 0 0 0 7 40 1 0 0 0 0 8 12 1 0 0 0 0 9 48 1 0 0 0 0 12 19 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 15 30 1 0 0 0 0 16 18 1 1 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 24 44 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 M END $$$$ DR2655 Ceftriaxone -OEChem-05042004192D 54 57 0 1 0 0 0 0 0999 V2000 8.0622 -0.8240 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6760 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.6395 -0.3531 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.6421 1.3887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.6760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.6760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8694 0.1855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0870 -2.7106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.6760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.6760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6421 -1.0367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0534 -2.4538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0566 -1.8625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8292 -1.6799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.3240 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9365 -0.3281 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9365 0.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6086 -0.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3142 -1.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2807 -1.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6410 -0.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8963 -1.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8262 -3.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1465 -1.1455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6975 -0.9002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -0.2163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -0.9066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4804 -1.6352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.6510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.6510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3044 0.2219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 -0.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -0.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2276 -3.5143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6645 -4.2746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4247 -3.8377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3118 -1.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9249 -2.2924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 29 1 0 0 0 0 3 31 1 0 0 0 0 3 35 1 0 0 0 0 4 21 2 0 0 0 0 5 26 1 0 0 0 0 5 44 1 0 0 0 0 6 26 2 0 0 0 0 7 27 2 0 0 0 0 8 14 1 0 0 0 0 8 36 1 0 0 0 0 9 33 2 0 0 0 0 10 34 2 0 0 0 0 11 19 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 20 12 1 1 0 0 0 12 27 1 0 0 0 0 12 41 1 0 0 0 0 13 16 1 0 0 0 0 13 29 1 0 0 0 0 13 32 1 0 0 0 0 14 28 2 0 0 0 0 15 29 2 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 46 1 0 0 0 0 17 30 1 0 0 0 0 17 35 2 0 0 0 0 18 35 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 6 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 27 28 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 45 1 0 0 0 0 32 47 1 0 0 0 0 32 48 1 0 0 0 0 32 49 1 0 0 0 0 33 34 1 0 0 0 0 36 50 1 0 0 0 0 36 51 1 0 0 0 0 36 52 1 0 0 0 0 M END $$$$ DR2656 Cefpirome -OEChem-05042004192D 57 61 0 1 0 0 0 0 0999 V2000 7.2031 1.7055 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3222 -4.2260 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.8294 -1.6351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8012 -0.7945 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.6672 0.7055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1737 -2.0964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0568 0.0293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0691 0.2055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8012 3.2055 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7289 -0.4224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7960 -0.9361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3065 -2.9665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5784 -4.5930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2031 0.7055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6954 -0.1656 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5686 -0.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9351 1.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9351 0.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0691 2.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8012 2.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6672 3.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6134 3.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6672 4.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1970 4.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6134 5.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9351 3.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8012 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8012 5.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4681 -1.3878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9351 4.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5016 -1.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2408 -2.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8686 -3.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3568 -3.9652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3511 0.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3825 0.9272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6138 -0.7802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4676 2.6805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6706 2.6805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0132 1.6229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4117 2.3132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3624 2.8339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1508 3.0916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2914 0.0169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6579 3.7908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6579 4.6203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1508 5.3195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3624 5.5772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3982 3.3955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8012 5.8255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3982 5.0155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4878 -3.3573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7904 1.1753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9136 1.1772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9118 0.3003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6741 -5.2055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.3696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 19 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 16 2 0 0 0 0 4 27 1 0 0 0 0 5 27 2 0 0 0 0 6 29 2 0 0 0 0 7 11 1 0 0 0 0 7 35 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 26 2 0 0 0 0 15 10 1 1 0 0 0 10 29 1 0 0 0 0 10 44 1 0 0 0 0 11 31 2 0 0 0 0 12 32 1 0 0 0 0 12 34 2 0 0 0 0 13 34 1 0 0 0 0 13 56 1 0 0 0 0 13 57 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 6 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 27 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 30 1 0 0 0 0 26 49 1 0 0 0 0 28 30 2 0 0 0 0 28 50 1 0 0 0 0 29 31 1 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 52 1 0 0 0 0 35 53 1 0 0 0 0 35 54 1 0 0 0 0 35 55 1 0 0 0 0 M CHG 2 4 -1 9 1 M END $$$$ DR2657 Trandolapril -OEChem-05042004192D 65 67 0 1 0 0 0 0 0999 V2000 8.5854 1.3305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3798 4.1580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3798 2.4260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2247 -2.5972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8710 -2.0591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2962 2.4873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2497 -0.1581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3500 3.7920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3500 2.7920 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2962 4.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8798 3.2920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4840 4.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4840 2.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6180 3.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6180 2.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6069 1.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8798 3.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9390 0.7925 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9605 0.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5819 -0.9024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6034 -0.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8925 -1.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9355 -1.4404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9570 -1.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5354 -3.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2892 -1.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6464 -0.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3107 -1.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6678 -0.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8675 -4.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4400 4.6372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4400 1.9468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8336 4.4060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0452 4.6636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1616 2.7397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8825 4.7670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0855 4.7670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0855 1.8171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8825 1.8171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4059 4.3746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0074 3.6844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0074 2.8997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4059 2.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5457 0.6646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8564 -0.2859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0884 1.6054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3539 1.1265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8327 0.3920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9998 4.1580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3893 -0.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8346 -0.1209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0770 -0.3685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7043 -2.0157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4619 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1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 51 1 0 0 0 0 21 23 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 30 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 28 1 0 0 0 0 26 56 1 0 0 0 0 27 29 2 0 0 0 0 27 57 1 0 0 0 0 28 31 2 0 0 0 0 28 60 1 0 0 0 0 29 31 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 M END $$$$ DR2658 Mebhydrolin -OEChem-05042004202D 67 71 0 1 0 0 0 0 0999 V2000 4.0836 5.3446 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3351 1.3100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0720 6.3445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3351 0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0835 5.3562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0836 5.3330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3351 1.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3351 1.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 12.0127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3405 9.8978 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.9440 11.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6350 10.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9594 11.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3200 9.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6624 10.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6350 10.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3260 11.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 13.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 9.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0068 9.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3106 11.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 13.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9295 9.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6077 10.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 14.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 13.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 15.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 13.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 14.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2012 3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2012 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0951 4.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3351 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3351 4.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0951 2.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 3.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4691 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 2.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4691 3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4818 11.9911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7198 12.2290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7900 9.3674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5463 9.1119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2105 10.5988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0416 11.3790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 12.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 13.5953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1484 9.1017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5444 8.7390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4198 8.6898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4691 9.5652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1258 12.2490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5165 9.4355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0017 11.0197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 14.8227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 12.3927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 15.6327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 13.2027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 14.8227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3351 4.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0879 1.6554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 4.1429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9322 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 2.4771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9322 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6053 6.6607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7982 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 32 1 0 0 0 0 2 4 1 0 0 0 0 2 7 2 0 0 0 0 2 8 2 0 0 0 0 2 33 1 0 0 0 0 3 66 1 0 0 0 0 4 67 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 23 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 24 1 0 0 0 0 21 52 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 24 2 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 25 27 1 0 0 0 0 25 55 1 0 0 0 0 26 28 2 0 0 0 0 26 56 1 0 0 0 0 27 29 2 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 30 34 1 0 0 0 0 31 33 1 0 0 0 0 31 35 1 0 0 0 0 32 36 2 0 0 0 0 33 37 2 0 0 0 0 34 39 2 0 0 0 0 34 60 1 0 0 0 0 35 38 2 0 0 0 0 35 61 1 0 0 0 0 36 38 1 0 0 0 0 36 62 1 0 0 0 0 37 39 1 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 39 65 1 0 0 0 0 M END $$$$ DR2660 Ceftiofur -OEChem-05042004232D 51 54 0 1 0 0 0 0 0999 V2000 7.9128 -0.6340 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 0.8660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.7470 -1.1296 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.4928 1.5787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 2.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 2.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7200 0.3755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9376 -2.5206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4782 -0.1285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4928 -0.8467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9041 -2.2638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4916 -0.1087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1210 0.6127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 -0.1340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7871 -0.1381 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7871 0.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4592 -0.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1649 -1.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1313 -1.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9072 -1.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4901 -0.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 1.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6768 -3.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9971 -0.9555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5481 -0.7102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4362 -0.0263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8347 -0.7166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3311 -1.4452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5793 1.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7822 1.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 3.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8735 -2.2916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5402 1.8792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 0.5944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 -0.9028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0783 -3.3243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5151 -4.0846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2753 -3.6477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7332 0.5145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9000 1.1920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 27 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 18 2 0 0 0 0 5 23 1 0 0 0 0 5 42 1 0 0 0 0 6 23 2 0 0 0 0 7 24 2 0 0 0 0 8 13 1 0 0 0 0 8 34 1 0 0 0 0 9 27 2 0 0 0 0 10 28 1 0 0 0 0 10 33 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 17 12 1 1 0 0 0 12 24 1 0 0 0 0 12 39 1 0 0 0 0 13 25 2 0 0 0 0 14 26 1 0 0 0 0 14 30 2 0 0 0 0 15 30 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 6 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 29 2 0 0 0 0 27 28 1 0 0 0 0 28 31 2 0 0 0 0 29 43 1 0 0 0 0 31 32 1 0 0 0 0 31 44 1 0 0 0 0 32 33 2 0 0 0 0 32 45 1 0 0 0 0 33 46 1 0 0 0 0 34 47 1 0 0 0 0 34 48 1 0 0 0 0 34 49 1 0 0 0 0 M END $$$$ DR2661 Cefpodoxime -OEChem-05042004242D 45 47 0 1 0 0 0 0 0999 V2000 5.4641 -0.6340 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.2983 -1.1296 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0441 1.5787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2713 0.3755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4889 -2.5206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0441 -0.8467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4554 -2.2638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0429 -0.1087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6723 0.6127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3384 -0.1381 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3384 0.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0105 -0.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7162 -1.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6826 -1.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4585 -1.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0414 -0.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2281 -3.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5484 -0.9555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9115 0.0986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.0263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.7166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8824 -1.4452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.8291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4248 -2.2916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2845 0.5145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4513 1.1920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6296 -3.3243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0664 -4.0846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8267 -3.6477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 19 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 16 2 0 0 0 0 4 20 1 0 0 0 0 4 25 1 0 0 0 0 5 21 1 0 0 0 0 5 36 1 0 0 0 0 6 21 2 0 0 0 0 7 22 2 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 15 10 1 1 0 0 0 10 22 1 0 0 0 0 10 33 1 0 0 0 0 11 23 2 0 0 0 0 12 24 1 0 0 0 0 12 27 2 0 0 0 0 13 27 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 6 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 17 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C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5991 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5432 0.7624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9417 1.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 3.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 3.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9417 2.2373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5432 2.9276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0267 0.4066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 2.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 3.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 3.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 0.7624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 1.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4651 1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8451 0.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4651 0.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2892 1.8080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -1.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -1.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9399 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 22 1 0 0 0 0 8 2 1 6 0 0 0 2 51 1 0 0 0 0 11 3 1 1 0 0 0 3 52 1 0 0 0 0 21 4 1 1 0 0 0 4 63 1 0 0 0 0 5 22 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 13 1 0 0 0 0 8 34 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 6 0 0 0 10 37 1 0 0 0 0 11 15 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 17 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 18 2 0 0 0 0 15 46 1 0 0 0 0 16 19 2 0 0 0 0 16 47 1 0 0 0 0 17 20 2 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 24 1 0 0 0 0 20 53 1 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 21 54 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 25 2 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 28 2 0 0 0 0 26 59 1 0 0 0 0 27 29 2 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 M END $$$$ DR2665 Rivastigmine tartrate -OEChem-05042004272D 56 55 0 1 0 0 0 0 0999 V2000 2.2690 3.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 2.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 13.4669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 10.9669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3001 12.4669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9699 11.9669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4340 10.9669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8360 13.4669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 7.0369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.0369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 6.5369 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0010 5.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 7.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 5.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 8.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 6.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 3.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 1.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 2.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 12.4669 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7020 11.9669 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4340 11.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8360 12.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 7.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4450 7.5739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 7.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 5.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 5.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4871 8.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 8.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2471 8.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4231 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2700 6.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0431 7.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 3.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 2.9169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6150 0.4543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0135 1.1446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 3.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 1.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1050 12.7769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2389 11.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1050 13.7769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1651 10.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8370 12.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4330 12.2769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 21 1 0 0 0 0 2 21 2 0 0 0 0 25 3 1 1 0 0 0 3 53 1 0 0 0 0 26 4 1 1 0 0 0 4 54 1 0 0 0 0 5 27 1 0 0 0 0 5 55 1 0 0 0 0 6 28 1 0 0 0 0 6 56 1 0 0 0 0 7 27 2 0 0 0 0 8 28 2 0 0 0 0 11 9 1 6 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 18 1 0 0 0 0 14 33 1 0 0 0 0 15 19 2 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 28 1 0 0 0 0 26 52 1 0 0 0 0 M END $$$$ DR2666 Chlorhexidine -OEChem-05042004312D 64 65 0 0 0 0 0 0 0999 V2000 18.4545 0.3450 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 2.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 2.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 2.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 2.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 2.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 2.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 2.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 2.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8554 0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3195 0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -0.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5874 0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 3 17 1 0 0 0 0 3 19 2 0 0 0 0 4 18 1 0 0 0 0 4 20 2 0 0 0 0 5 19 1 0 0 0 0 5 21 2 0 0 0 0 6 20 1 0 0 0 0 6 22 2 0 0 0 0 7 19 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 8 20 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 9 21 1 0 0 0 0 9 23 1 0 0 0 0 9 51 1 0 0 0 0 10 22 1 0 0 0 0 10 24 1 0 0 0 0 10 52 1 0 0 0 0 11 21 1 0 0 0 0 11 61 1 0 0 0 0 11 62 1 0 0 0 0 12 22 1 0 0 0 0 12 63 1 0 0 0 0 12 64 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 24 26 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 25 53 1 0 0 0 0 26 30 1 0 0 0 0 26 54 1 0 0 0 0 27 31 2 0 0 0 0 27 55 1 0 0 0 0 28 32 2 0 0 0 0 28 56 1 0 0 0 0 29 33 2 0 0 0 0 29 57 1 0 0 0 0 30 34 2 0 0 0 0 30 58 1 0 0 0 0 31 33 1 0 0 0 0 31 59 1 0 0 0 0 32 34 1 0 0 0 0 32 60 1 0 0 0 0 M END $$$$ DR2667 Obtusifoldienol -OEChem-05042004312D 84 87 0 1 0 0 0 0 0999 V2000 2.5357 -3.2258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 -0.1735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 -1.1735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 0.1313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2868 -1.6803 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0628 -1.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 -2.7219 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1968 -1.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 -1.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 0.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 -0.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 -0.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -3.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -2.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -3.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -1.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1857 1.0818 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 0.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 -2.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -2.7291 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4120 -1.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 -0.6803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8467 -4.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8466 -4.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1642 1.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5179 1.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4749 2.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4534 2.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7640 3.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1212 1.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7425 3.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0962 4.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7148 0.2632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 -3.5719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -2.0451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -1.7874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 0.8015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 0.8015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -1.0882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.2587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 0.4092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 -0.2811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -3.2954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -2.5995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 -3.7187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -3.7156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 -0.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 -0.6342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3783 1.6711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 0.8265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.4465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 0.8265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 -2.1735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 -2.7935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 -2.1735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 -3.3491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -1.0589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -1.7456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -0.6851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 -0.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -0.6756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3085 -3.8316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5387 -4.6777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3848 -4.4475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3109 -4.4478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 -4.6715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3824 -3.8236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1848 0.6684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7780 1.2007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9793 2.2402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1038 2.2876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0564 1.4120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4543 2.8582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8611 2.3259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1781 2.9338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9286 1.1111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7279 1.8283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8704 2.9948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3492 3.7294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6147 4.2082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5577 4.5536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6821 4.6010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6347 3.7255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20 1 1 1 0 0 0 1 73 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 2 18 1 1 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 19 1 6 0 0 0 4 11 1 0 0 0 0 4 17 1 0 0 0 0 4 33 1 6 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 5 22 1 1 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 34 1 6 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 20 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 21 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 6 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 21 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 25 27 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 27 28 1 0 0 0 0 27 74 1 0 0 0 0 27 75 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 32 82 1 0 0 0 0 32 83 1 0 0 0 0 32 84 1 0 0 0 0 M END $$$$ DR2668 Dihydrogenistein -OEChem-05042004312D 32 34 0 1 0 0 0 0 0999 V2000 5.5301 -1.4279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 1.5721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7817 1.6067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 2.0721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 0.0721 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3961 -0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 0.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 0.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 0.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 0.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 1.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 0.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -1.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 2.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 0.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 1.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 -0.2379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6082 -1.5105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0067 -0.8203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7252 1.8821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.5479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 2.6921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5312 0.2621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2484 1.9229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0024 -2.0721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3972 1.7621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 8 2 0 0 0 0 3 12 1 0 0 0 0 3 30 1 0 0 0 0 4 17 1 0 0 0 0 4 31 1 0 0 0 0 5 20 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 13 18 1 0 0 0 0 13 24 1 0 0 0 0 14 19 2 0 0 0 0 14 25 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 0 0 0 0 16 17 2 0 0 0 0 16 27 1 0 0 0 0 18 20 2 0 0 0 0 18 28 1 0 0 0 0 19 20 1 0 0 0 0 19 29 1 0 0 0 0 M END $$$$ DR2669 Ginsenoside Rb1 -OEChem-05042004322D 169176 0 1 0 0 0 0 0999 V2000 7.3190 1.5069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0218 -4.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9151 3.9697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2898 -4.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5514 5.6631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0218 -6.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8705 4.3896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2898 -7.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4845 6.2931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5577 -6.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1431 7.7765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2100 7.1465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1558 -8.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6917 -5.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7539 -7.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7539 -9.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5616 7.6783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0218 -10.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2898 -10.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8240 9.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4826 10.5334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5272 10.1134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6062 7.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 0.0170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9190 1.0169 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0588 -0.4864 0.0000 C 0 0 1 0 0 0 0 0 0 0 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7.8354 3.5900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7880 2.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.0267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.6925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 21 2 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 19 1 0 0 0 0 11 5 1 1 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 6 16 2 0 0 0 0 6 18 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 7 23 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 25 2 0 0 0 0 9 26 1 0 0 0 0 10 25 1 0 0 0 0 10 27 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 19 24 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 22 25 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 29 3 0 0 0 0 26 28 1 0 0 0 0 26 30 2 0 0 0 0 27 28 1 0 0 0 0 27 32 1 0 0 0 0 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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4803 0.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5369 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6590 0.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3018 1.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2866 1.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4603 0.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5432 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9417 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9417 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5432 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9902 0.1015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4907 1.4922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5880 1.2842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8698 0.7813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3727 0.0631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.1200 0.0000 H 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3.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0997 1.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0045 -2.3675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4186 -2.5178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1635 -2.3705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3392 0.2417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6809 0.5541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4447 0.5541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4435 -2.4224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7174 -2.6596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4329 -0.6074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8149 0.0541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1201 -0.7254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1201 -1.4893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8427 -3.1400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4685 -3.8059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6958 0.0792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5903 0.7745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.1565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2673 0.7745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9908 -0.8815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7545 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11.5526 0.7564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2526 2.5990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4899 3.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9798 3.8936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3335 4.4316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5861 4.2742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3488 3.5481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6098 0.9042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8471 1.6302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3370 2.1988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 68 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 14 1 1 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 32 1 1 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 33 1 6 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 34 1 6 0 0 0 7 10 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 1 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 17 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 20 1 0 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6.3249 -4.8769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5865 5.4694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0569 -6.8769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9056 4.1960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3249 -7.8769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5196 6.0994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5928 -6.8769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1782 7.5829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2451 6.9529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1909 -8.3769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7268 -5.3769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7890 -7.8769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7890 -9.8769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7802 8.6732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0569 -10.8769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0820 6.7209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3249 -10.8769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1928 8.7065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8921 10.5705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9580 -0.1767 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9541 0.8233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0939 -0.6800 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0819 -1.7216 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0862 1.3200 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9819 -2.2459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8699 -0.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2916 2.2926 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2260 -0.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2221 0.8166 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6886 1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8820 -1.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9945 -3.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2800 2.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1320 -2.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9421 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9396 0.6534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2178 -1.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0569 -3.8769 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6209 3.0343 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1194 -3.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9944 -3.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5011 -4.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3627 3.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8792 2.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3144 3.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1909 -5.3769 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2572 4.7277 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1909 -6.3769 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2349 4.9377 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0561 4.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3249 -6.8769 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5419 5.8894 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4589 -5.3769 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8935 6.4212 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4589 -6.3769 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8712 6.6312 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0078 3.7617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5928 -4.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2228 7.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0569 -7.8769 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7495 4.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2178 2.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9230 -8.3769 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9230 -9.3769 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1909 -9.3769 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0569 -9.8769 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5744 7.6946 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5801 7.5880 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3249 -9.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1714 8.5006 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9132 9.1714 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8065 10.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8284 -1.1079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3973 1.8178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7213 -2.6652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4820 -0.7791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0722 -0.0940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5942 3.0869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6150 -0.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0162 -0.7668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2197 1.4366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0559 0.9938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2239 1.8061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0978 -2.3028 0.0000 H 0 0 0 0 0 0 0 0 0 0 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0 0 9.5118 4.3262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9914 -4.4020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1943 -4.4020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 7.4926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9893 7.7372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5939 -7.5669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7880 -8.1869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7100 6.6895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1654 3.9726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2094 4.8483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3337 4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6116 2.6538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3480 2.1778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8240 2.9142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5928 -7.4969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7624 8.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4599 -8.6869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1899 -5.0669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4599 -9.0669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6540 -9.0669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5939 -10.1869 0.0000 H 0 0 0 0 0 0 0 0 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0 36 89 1 0 0 0 0 36 90 1 0 0 0 0 37 43 1 0 0 0 0 37 91 1 0 0 0 0 37 92 1 0 0 0 0 38 93 1 0 0 0 0 38 94 1 0 0 0 0 38 95 1 0 0 0 0 39 96 1 0 0 0 0 39 97 1 0 0 0 0 39 98 1 0 0 0 0 40 99 1 0 0 0 0 40100 1 0 0 0 0 40101 1 0 0 0 0 41 43 1 0 0 0 0 41102 1 0 0 0 0 42 46 1 0 0 0 0 42 47 1 0 0 0 0 43103 1 0 0 0 0 43104 1 0 0 0 0 44105 1 0 0 0 0 44106 1 0 0 0 0 44107 1 0 0 0 0 45108 1 0 0 0 0 45109 1 0 0 0 0 45110 1 0 0 0 0 46 48 1 0 0 0 0 46112 1 0 0 0 0 46113 1 0 0 0 0 47114 1 0 0 0 0 47115 1 0 0 0 0 47116 1 0 0 0 0 48 53 1 0 0 0 0 48117 1 0 0 0 0 48118 1 0 0 0 0 49 51 1 0 0 0 0 49119 1 0 0 0 0 50 52 1 0 0 0 0 50120 1 0 0 0 0 51 54 1 0 0 0 0 51121 1 0 0 0 0 52 55 1 0 0 0 0 52122 1 0 0 0 0 53 60 2 0 0 0 0 53123 1 0 0 0 0 54 58 1 0 0 0 0 54124 1 0 0 0 0 55 59 1 0 0 0 0 55125 1 0 0 0 0 56 58 1 0 0 0 0 56 61 1 1 0 0 0 56126 1 0 0 0 0 57 59 1 0 0 0 0 57 62 1 6 0 0 0 57127 1 0 0 0 0 58128 1 0 0 0 0 59129 1 0 0 0 0 60 64 1 0 0 0 0 60 65 1 0 0 0 0 61131 1 0 0 0 0 61132 1 0 0 0 0 62133 1 0 0 0 0 62134 1 0 0 0 0 63 66 1 0 0 0 0 63135 1 0 0 0 0 64138 1 0 0 0 0 64139 1 0 0 0 0 64140 1 0 0 0 0 65141 1 0 0 0 0 65142 1 0 0 0 0 65143 1 0 0 0 0 66 67 1 0 0 0 0 66146 1 0 0 0 0 67 69 1 0 0 0 0 67148 1 0 0 0 0 68 69 1 0 0 0 0 68 72 1 1 0 0 0 68149 1 0 0 0 0 69150 1 0 0 0 0 70 71 1 0 0 0 0 70151 1 0 0 0 0 71 73 1 0 0 0 0 71153 1 0 0 0 0 72154 1 0 0 0 0 72155 1 0 0 0 0 73 74 1 0 0 0 0 73157 1 0 0 0 0 74 75 1 6 0 0 0 74158 1 0 0 0 0 75162 1 0 0 0 0 75163 1 0 0 0 0 M END $$$$ DR2678 Carbapenem -OEChem-05042003552D 15 16 0 1 0 0 0 0 0999 V2000 2.0000 -1.0109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7139 -0.2982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7139 0.7018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7056 0.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6650 1.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7056 -0.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6650 -0.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2528 0.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 1.5416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7074 1.3260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0856 0.7068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2019 1.3209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4128 1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8566 -1.1968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8728 0.2018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 6 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 M END $$$$ DR2679 Ceftazidine -OEChem-05042003552D 62 64 0 1 0 0 0 0 0999 V2000 4.8671 5.1245 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.4444 5.5954 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4470 7.3372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 8.6245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 8.6245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6743 6.1341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8919 3.2379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0759 0.5985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4038 1.0503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0584 11.2458 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.7331 6.6245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4470 4.9118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.6245 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.8583 3.4947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8614 4.0860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6341 4.2687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 5.6245 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7414 5.6204 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7414 6.6287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 7.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 6.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 5.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 7.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 8.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4135 5.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1191 4.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 7.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0856 4.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 6.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 5.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6311 2.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4459 5.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5965 2.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6657 2.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7012 4.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3703 1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9514 4.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5023 5.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3905 5.7322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7890 5.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2853 4.3133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5335 7.5995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 7.5995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 7.7445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 5.3145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 9.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.9345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.5045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.3145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1093 6.1704 0.0000 H 0 0 0 0 0 0 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18 40 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 25 26 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 27 46 1 0 0 0 0 28 31 2 0 0 0 0 28 47 1 0 0 0 0 29 34 2 0 0 0 0 30 32 2 0 0 0 0 30 49 1 0 0 0 0 31 32 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 38 1 0 0 0 0 34 52 1 0 0 0 0 35 53 1 0 0 0 0 35 54 1 0 0 0 0 35 55 1 0 0 0 0 36 56 1 0 0 0 0 36 57 1 0 0 0 0 36 58 1 0 0 0 0 M CHG 2 10 -1 13 1 M END $$$$ DR2680 Aurachin -OEChem-05042003562D 62 64 0 0 0 0 0 0 0999 V2000 4.6660 1.3772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8714 6.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 4.3772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3073 5.3211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 3.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 3.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 2.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 4.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3009 5.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 2.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 4.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -2.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -3.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -3.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -1.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -4.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 -5.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 -6.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 -4.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0087 2.2695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6101 2.9598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9739 5.8438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 1.7226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7081 3.8403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 4.6872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0881 4.9141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 4.2101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8612 1.0672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6535 -0.0151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0521 -0.7054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 2.5443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7407 -0.7305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3422 -0.0402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5932 -1.9328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3856 -3.0151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7841 -3.7054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4401 0.8403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 1.6872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8201 1.9141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4728 -3.7305 0.0000 H 0 0 0 0 0 0 0 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0 0 0 6.8671 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0010 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0010 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1350 -2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2690 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2690 -1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7331 2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8671 2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1350 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 6 0 0 0 14 1 1 1 0 0 0 2 14 1 0 0 0 0 2 19 1 0 0 0 0 3 15 1 0 0 0 0 3 21 1 0 0 0 0 4 13 1 0 0 0 0 4 38 1 0 0 0 0 5 16 1 0 0 0 0 5 39 1 0 0 0 0 6 17 1 0 0 0 0 6 40 1 0 0 0 0 7 18 1 0 0 0 0 7 41 1 0 0 0 0 8 20 1 0 0 0 0 8 42 1 0 0 0 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0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 40 86 1 0 0 0 0 40 87 1 0 0 0 0 40 88 1 0 0 0 0 41 89 1 0 0 0 0 41 90 1 0 0 0 0 41 91 1 0 0 0 0 M END $$$$ DR2693 Gypenoside XVII -OEChem-05042004122D 148154 0 1 0 0 0 0 0999 V2000 12.4251 -1.7358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3139 3.9976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.1627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9623 4.5294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.1627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9279 2.0942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -5.1627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8833 1.6742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -6.1627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2247 3.1577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -5.1627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.1627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3037 6.0128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.1627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 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4.2690 -3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3311 -2.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8670 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8467 -2.4700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8670 -2.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2486 -1.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3311 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3826 -2.4700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7127 -1.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3826 0.2800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4137 -0.9700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9293 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7845 -0.9700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7952 0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4137 1.7800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6195 0.2800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4029 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7952 3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0901 -0.7445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7151 -0.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4029 -2.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6195 -2.4700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1081 1.5545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4831 0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9293 2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -3.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3515 -2.4700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5722 0.2555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8222 0.2555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5787 -2.4700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0190 -3.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6440 -3.7445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3108 0.5300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8874 0.2800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3108 3.2800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8874 -2.4700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2176 1.7800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 4.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6817 1.7800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7535 -3.9700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 26 1 0 0 0 0 2 26 1 0 0 0 0 2 30 1 0 0 0 0 3 27 1 0 0 0 0 3 31 1 0 0 0 0 4 23 1 0 0 0 0 4 33 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 6 41 1 0 0 0 0 7 24 1 0 0 0 0 7 70 1 0 0 0 0 8 35 1 0 0 0 0 8 43 1 0 0 0 0 9 25 1 0 0 0 0 9 71 1 0 0 0 0 10 28 1 0 0 0 0 10 74 1 0 0 0 0 11 29 1 0 0 0 0 11 75 1 0 0 0 0 12 34 1 0 0 0 0 12 78 1 0 0 0 0 13 36 1 0 0 0 0 13 79 1 0 0 0 0 14 37 1 0 0 0 0 14 80 1 0 0 0 0 15 38 1 0 0 0 0 15 81 1 0 0 0 0 16 39 1 0 0 0 0 16 82 1 0 0 0 0 17 40 1 0 0 0 0 17 83 1 0 0 0 0 18 42 1 0 0 0 0 18 84 1 0 0 0 0 19 43 1 0 0 0 0 19 85 1 0 0 0 0 20 44 1 0 0 0 0 20 86 1 0 0 0 0 21 45 1 0 0 0 0 21 87 1 0 0 0 0 22 24 1 0 0 0 0 22 27 1 0 0 0 0 22 46 1 1 0 0 0 23 25 1 0 0 0 0 23 30 1 0 0 0 0 23 47 1 1 0 0 0 24 29 1 0 0 0 0 24 48 1 6 0 0 0 25 28 1 0 0 0 0 25 49 1 6 0 0 0 26 28 1 0 0 0 0 26 50 1 6 0 0 0 27 39 1 0 0 0 0 27 51 1 6 0 0 0 28 52 1 6 0 0 0 29 31 1 0 0 0 0 29 53 1 6 0 0 0 30 42 1 0 0 0 0 30 54 1 6 0 0 0 31 55 1 6 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 56 1 1 0 0 0 33 36 1 0 0 0 0 33 57 1 1 0 0 0 34 38 1 0 0 0 0 34 58 1 6 0 0 0 35 44 1 0 0 0 0 35 59 1 6 0 0 0 36 37 1 0 0 0 0 36 60 1 1 0 0 0 37 40 1 0 0 0 0 37 61 1 1 0 0 0 38 43 1 0 0 0 0 38 62 1 6 0 0 0 39 63 1 0 0 0 0 39 64 1 0 0 0 0 40 41 1 0 0 0 0 40 65 1 6 0 0 0 41 45 1 0 0 0 0 41 66 1 1 0 0 0 42 67 1 0 0 0 0 42 68 1 0 0 0 0 43 69 1 0 0 0 0 44 72 1 0 0 0 0 44 73 1 0 0 0 0 45 76 1 0 0 0 0 45 77 1 0 0 0 0 M END $$$$ DR2697 Oxytetracycline -OEChem-05042004192D 57 60 0 1 0 0 0 0 0999 V2000 6.9338 1.9246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 -1.5754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1837 1.8310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 -2.0754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8427 -2.0536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -2.1100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 0.9488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5194 -2.1530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4075 -2.0995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1854 1.9592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -0.6029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 0.4246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7998 0.4246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9338 0.9246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0678 -0.5754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1738 0.9593 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6938 0.9593 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7998 -0.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 -1.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1738 -1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5998 0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2678 0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6938 -1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2678 -0.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1838 1.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5998 -0.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5310 1.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3252 2.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0572 2.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5310 -1.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -1.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4748 0.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4748 -0.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8039 -0.0004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7933 1.2746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3969 1.2346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7149 1.2620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7171 2.1357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8676 2.3528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6505 1.5033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4707 2.2346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6692 -2.0503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8675 2.3644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5238 1.6223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6414 3.0025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7919 2.7854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0090 1.9359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3609 1.9087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5976 2.7530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7534 2.9897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2335 -2.1684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2155 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0 25 40 1 0 0 0 0 26 30 1 0 0 0 0 27 32 2 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 33 2 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 M END $$$$ DR2700 Indomethacin glucuronide -OEChem-05042004272D 61 64 0 1 0 0 0 0 0999 V2000 7.7199 5.9033 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6257 0.8222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1114 2.1355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 1.4365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5933 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -4.0933 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 -4.0933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -3.0933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 -3.0933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0009 0.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3914 0.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6902 1.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9794 0.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4409 0.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3581 2.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1056 2.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6472 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3366 1.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5091 3.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9186 3.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5033 3.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3221 4.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9069 4.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2936 1.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3163 4.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.9033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.7833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.4733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.4733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.6759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -0.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.9033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.2833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1720 -0.3052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2483 0.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8516 -0.0130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6335 -0.4097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1654 2.7744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7506 2.4404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.2833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3022 3.8985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8695 2.7661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9560 5.3807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5233 4.2483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7551 1.1524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7076 2.0279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8321 1.9805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 16 3 1 1 0 0 0 3 24 1 0 0 0 0 13 4 1 1 0 0 0 4 45 1 0 0 0 0 14 5 1 6 0 0 0 5 46 1 0 0 0 0 15 6 1 6 0 0 0 6 47 1 0 0 0 0 7 19 1 0 0 0 0 7 54 1 0 0 0 0 8 19 2 0 0 0 0 9 24 2 0 0 0 0 10 29 1 0 0 0 0 10 36 1 0 0 0 0 11 28 2 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 1 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 20 24 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 23 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 25 29 2 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 30 2 0 0 0 0 27 52 1 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 30 53 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 55 1 0 0 0 0 33 35 2 0 0 0 0 33 56 1 0 0 0 0 34 37 2 0 0 0 0 34 57 1 0 0 0 0 35 37 1 0 0 0 0 35 58 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 M END $$$$ DR2701 Kalopanaxsaponin K -OEChem-05042003512D 218229 0 1 0 0 0 0 0999 V2000 21.8779 6.0907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 3.0731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 4.5731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6098 6.0707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8547 4.0908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.0731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5751 3.0709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3186 4.0508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 5.0731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 6.0731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7034 2.5809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 5.0731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.0731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1112 3.1109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 5.5321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4637 -1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2607 -1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 18 2 0 0 0 0 4 9 1 0 0 0 0 4 11 2 0 0 0 0 5 10 1 0 0 0 0 5 12 2 0 0 0 0 6 7 1 0 0 0 0 6 17 2 0 0 0 0 7 18 1 0 0 0 0 7 27 1 0 0 0 0 8 20 3 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 M CHG 4 1 -1 2 -1 4 1 5 1 M END $$$$ DR2710 PhIP -OEChem-05042003572D 29 31 0 0 0 0 0 0 0999 V2000 7.2764 0.0547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2764 -1.5547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8600 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5870 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1763 0.8126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7796 1.5946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9977 1.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1700 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1700 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 2 9 2 0 0 0 0 3 6 1 0 0 0 0 3 12 2 0 0 0 0 4 9 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 18 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 14 16 2 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M END $$$$ DR2714 Naphthoquinone -OEChem-05042004292D 18 19 0 0 0 0 0 0 0999 V2000 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 M END $$$$ DR2715 Acetyl benzoyl -OEChem-05042003532D 19 19 0 0 0 0 0 0 0999 V2000 2.0000 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 10 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 5 8 2 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 M END $$$$ DR2717 Cotrimoxazole -OEChem-05042004022D 68 70 0 0 0 0 0 0 0999 V2000 2.2396 4.3100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2396 4.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2396 4.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1883 7.0124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 14.6324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 14.6324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 15.6324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2102 6.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 9.6324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2396 0.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 11.1324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 9.6324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 9.6324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2396 5.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2396 3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 11.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 12.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1056 5.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 11.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 13.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 13.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3736 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1056 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 14.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 14.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 14.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0192 5.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3736 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1056 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2396 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6883 6.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 10.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 11.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6828 6.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 10.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 14.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 14.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 16.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0275 5.8926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6290 5.2023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2131 11.0498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6116 11.7401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 12.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 12.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8366 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6426 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1481 4.7968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8366 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6426 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 12.2524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6180 5.4253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2994 5.9771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7476 6.6585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7027 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7765 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 9.0124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 9.9424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0930 14.6694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 13.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7130 13.5955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2891 13.5955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1360 13.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9091 14.6694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1771 15.5955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 16.4424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5571 16.6694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 9.9424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 9.0124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 4 8 1 0 0 0 0 4 31 1 0 0 0 0 5 24 1 0 0 0 0 5 36 1 0 0 0 0 6 25 1 0 0 0 0 6 37 1 0 0 0 0 7 26 1 0 0 0 0 7 38 1 0 0 0 0 8 18 2 0 0 0 0 9 32 2 0 0 0 0 9 35 1 0 0 0 0 10 30 1 0 0 0 0 10 54 1 0 0 0 0 10 55 1 0 0 0 0 11 33 1 0 0 0 0 11 35 2 0 0 0 0 12 32 1 0 0 0 0 12 56 1 0 0 0 0 12 57 1 0 0 0 0 13 35 1 0 0 0 0 13 67 1 0 0 0 0 13 68 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 27 1 0 0 0 0 19 32 1 0 0 0 0 19 33 2 0 0 0 0 20 25 1 0 0 0 0 20 43 1 0 0 0 0 21 24 2 0 0 0 0 21 44 1 0 0 0 0 22 28 1 0 0 0 0 22 45 1 0 0 0 0 23 29 2 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 27 31 2 0 0 0 0 27 47 1 0 0 0 0 28 30 2 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 31 34 1 0 0 0 0 33 50 1 0 0 0 0 34 51 1 0 0 0 0 34 52 1 0 0 0 0 34 53 1 0 0 0 0 36 58 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 37 61 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 M END $$$$ DR2718 Inulin -OEChem-05042004022D 801838 0 1 0 0 0 0 0999 V2000 38.4686 -0.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.6515 -1.4604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.1628 1.0907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.9573 -2.8205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.9799 2.2817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1402 -4.0115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.6741 3.6418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4460 -5.3716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45.4912 4.8328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.6290 -6.5626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47.1854 6.1929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.9348 -7.9227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.0025 7.3839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1177 -9.1137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.6967 8.7440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4235 -10.4738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.5137 9.9350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6064 -11.6648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 54.2079 11.2951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9122 -13.0249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.0250 12.4861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.6026 -1.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.4686 0.7306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.9573 -1.8205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.1139 0.7817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.0913 -4.3205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.9799 3.2817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4460 -4.3716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45.6252 3.3328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.5800 -6.8716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.4912 5.8328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9348 -6.9227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.1364 5.8839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.0687 -9.4227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.0025 8.3839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4235 -9.4738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.6477 8.4350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0951 -14.2159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.5137 10.9350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5575 -11.9738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.1590 10.9861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9122 -12.0249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 57.7192 13.8462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.0250 13.4861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0462 -14.5249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4009 -15.5760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 59.5363 15.0372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 59.6703 13.5372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4009 -14.5760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5838 -16.7670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 58.5363 16.0372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5349 -17.0760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 61.2305 16.3973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 63.1816 16.0883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8896 -17.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8896 -18.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 63.0476 17.5883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 62.0476 18.5883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0236 -19.6271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0725 -19.3181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 64.7418 18.9484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 66.6929 18.6394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3784 -19.6782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3783 -20.6782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 66.5589 20.1394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3425 -3.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.7287 1.9906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.2174 -0.5604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.8538 -0.4784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8312 -5.5806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.2400 4.5418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7061 -3.1115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.3651 2.0727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.3199 -8.1317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46.7513 7.0928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.1948 -5.6626 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0 0 0 399708 1 0 0 0 0 399709 1 0 0 0 0 400710 1 0 0 0 0 400711 1 0 0 0 0 401409 1 6 0 0 0 401712 1 0 0 0 0 402410 1 6 0 0 0 402713 1 0 0 0 0 403718 1 0 0 0 0 403719 1 0 0 0 0 404726 1 0 0 0 0 404727 1 0 0 0 0 405728 1 0 0 0 0 405729 1 0 0 0 0 406408 1 0 0 0 0 406417 1 0 0 0 0 407411 1 0 0 0 0 407732 1 0 0 0 0 408412 1 0 0 0 0 408735 1 0 0 0 0 409758 1 0 0 0 0 409759 1 0 0 0 0 410762 1 0 0 0 0 410763 1 0 0 0 0 411414 1 0 0 0 0 411764 1 0 0 0 0 412413 1 0 0 0 0 412767 1 0 0 0 0 413418 1 6 0 0 0 413770 1 0 0 0 0 414415 1 0 0 0 0 414773 1 0 0 0 0 415416 1 0 0 0 0 415778 1 0 0 0 0 416419 1 1 0 0 0 416779 1 0 0 0 0 417780 1 0 0 0 0 417781 1 0 0 0 0 418788 1 0 0 0 0 418789 1 0 0 0 0 419790 1 0 0 0 0 419791 1 0 0 0 0 M END $$$$ DR2720 LS-71719 -OEChem-05042003582D 66 67 0 1 0 0 0 0 0999 V2000 6.0010 -2.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.8450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 -2.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 -0.8450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 -1.8450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5991 -0.8450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -1.8450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -2.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -1.8450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -0.8450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -0.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.6550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.1550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 1.1550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3312 2.1550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5991 2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 -0.2373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 -0.9276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 1.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 0.5473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -2.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2097 2.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8112 2.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 2.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17 1 1 1 0 0 0 22 1 1 1 0 0 0 2 19 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 26 1 0 0 0 0 21 4 1 1 0 0 0 28 4 1 6 0 0 0 18 5 1 1 0 0 0 5 50 1 0 0 0 0 20 6 1 6 0 0 0 6 53 1 0 0 0 0 23 7 1 6 0 0 0 7 54 1 0 0 0 0 24 8 1 1 0 0 0 8 55 1 0 0 0 0 25 9 1 1 0 0 0 9 56 1 0 0 0 0 10 27 1 0 0 0 0 10 58 1 0 0 0 0 11 29 1 0 0 0 0 11 61 1 0 0 0 0 30 12 1 1 0 0 0 12 62 1 0 0 0 0 31 13 1 6 0 0 0 13 63 1 0 0 0 0 32 14 1 1 0 0 0 14 65 1 0 0 0 0 15 33 1 0 0 0 0 15 66 1 0 0 0 0 16 34 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 27 1 1 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 29 1 1 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 32 1 0 0 0 0 30 51 1 0 0 0 0 31 33 1 0 0 0 0 31 52 1 0 0 0 0 32 34 1 0 0 0 0 32 57 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 34 64 1 0 0 0 0 M END $$$$ DR2721 AS-63093 -OEChem-05042004072D 23 23 0 0 0 0 0 0 0999 V2000 4.2690 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 21 1 0 0 0 0 2 12 1 0 0 0 0 2 22 1 0 0 0 0 3 13 1 0 0 0 0 3 23 1 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 9 11 2 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 M END $$$$ DR2722 FT-0669759 -OEChem-05042004032D 26 26 0 0 0 0 0 0 0999 V2000 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 10 1 0 0 0 0 2 22 1 0 0 0 0 3 13 1 0 0 0 0 3 26 1 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 9 12 2 0 0 0 0 9 20 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 21 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 M END $$$$ DR2723 Glypromate -OEChem-05042004052D 40 40 0 1 0 0 0 0 0999 V2000 5.3710 -0.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5514 1.2609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3925 2.5481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1752 -1.6735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4810 -2.0336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.2619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9062 1.2098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.2381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2120 0.8497 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9030 1.8008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 1.8008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5939 0.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 0.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8572 0.9008 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0652 -0.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0162 -0.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6004 1.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2241 -1.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3090 0.2373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5094 1.9297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8382 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9678 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2965 1.9297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0276 1.1019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2839 0.3128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7773 1.8163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3965 0.4859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4455 -0.0990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9789 -0.6913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 -0.6555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -1.3457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6358 -0.3647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1025 0.2276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0739 -2.5481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0122 1.6758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3041 -2.2800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 15 2 0 0 0 0 3 20 1 0 0 0 0 3 39 1 0 0 0 0 4 20 2 0 0 0 0 5 21 1 0 0 0 0 5 40 1 0 0 0 0 6 21 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 14 1 0 0 0 0 16 8 1 6 0 0 0 8 29 1 0 0 0 0 9 18 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 1 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 30 1 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 21 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 M END $$$$ DR2724 Hyaluronan -OEChem-05042004052D 98100 0 1 0 0 0 0 0999 V2000 13.4662 6.5600 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 4.0010 7.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 5.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 4.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 9.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 9.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 12.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 3.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 2.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 6.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 7.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 10.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 3.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 12.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 3.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 1.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 10.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 13.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 8.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0632 11.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 10.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.8100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1350 5.8100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0010 6.3100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0010 4.3100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8671 7.8100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8671 4.8100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7331 7.3100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5991 7.8100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4651 10.3100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5991 8.8100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8671 8.8100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3312 10.8100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5991 10.8100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2690 3.3100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5991 11.8100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4030 2.8100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3312 11.8100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7331 4.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 1.8100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2690 1.3100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1350 1.8100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0010 9.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 12.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0632 10.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 6.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9292 10.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 8.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 7.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0021 10.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 9.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 9.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8681 11.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 11.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 12.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8681 11.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3437 4.2023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9451 4.8926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 9.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2700 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1225 12.4177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5210 11.7274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0021 7.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 10.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 12.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2700 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 6.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 5.7731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 10.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 13.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6192 9.7731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4662 10.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2392 10.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29 2 1 6 0 0 0 31 2 1 6 0 0 0 3 29 1 0 0 0 0 3 32 1 0 0 0 0 27 4 1 6 0 0 0 40 4 1 6 0 0 0 35 5 1 1 0 0 0 36 5 1 1 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 41 1 0 0 0 0 7 43 1 0 0 0 0 30 8 1 1 0 0 0 8 78 1 0 0 0 0 9 40 1 0 0 0 0 9 47 1 0 0 0 0 33 10 1 1 0 0 0 10 80 1 0 0 0 0 34 11 1 6 0 0 0 11 83 1 0 0 0 0 39 12 1 6 0 0 0 12 84 1 0 0 0 0 42 13 1 1 0 0 0 13 85 1 0 0 0 0 43 14 1 1 0 0 0 14 86 1 0 0 0 0 15 44 1 0 0 0 0 15 87 1 0 0 0 0 45 16 1 6 0 0 0 16 88 1 0 0 0 0 46 17 1 1 0 0 0 17 89 1 0 0 0 0 18 48 1 0 0 0 0 18 93 1 0 0 0 0 19 49 1 0 0 0 0 19 94 1 0 0 0 0 20 48 2 0 0 0 0 21 50 2 0 0 0 0 22 51 1 0 0 0 0 22 98 1 0 0 0 0 23 51 2 0 0 0 0 24 52 2 0 0 0 0 28 25 1 1 0 0 0 25 50 1 0 0 0 0 25 70 1 0 0 0 0 38 26 1 6 0 0 0 26 52 1 0 0 0 0 26 79 1 0 0 0 0 27 28 1 0 0 0 0 27 30 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 32 1 0 0 0 0 30 58 1 0 0 0 0 31 33 1 0 0 0 0 31 37 1 0 0 0 0 31 59 1 0 0 0 0 32 44 1 6 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 34 36 1 0 0 0 0 34 62 1 0 0 0 0 35 38 1 0 0 0 0 35 39 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 37 48 1 1 0 0 0 37 65 1 0 0 0 0 38 43 1 0 0 0 0 38 66 1 0 0 0 0 39 41 1 0 0 0 0 39 67 1 0 0 0 0 40 42 1 0 0 0 0 40 68 1 0 0 0 0 41 49 1 1 0 0 0 41 69 1 0 0 0 0 42 45 1 0 0 0 0 42 71 1 0 0 0 0 43 72 1 0 0 0 0 44 73 1 0 0 0 0 44 74 1 0 0 0 0 45 46 1 0 0 0 0 45 75 1 0 0 0 0 46 47 1 0 0 0 0 46 76 1 0 0 0 0 47 51 1 6 0 0 0 47 77 1 0 0 0 0 49 81 1 0 0 0 0 49 82 1 0 0 0 0 50 53 1 0 0 0 0 52 54 1 0 0 0 0 53 90 1 0 0 0 0 53 91 1 0 0 0 0 53 92 1 0 0 0 0 54 95 1 0 0 0 0 54 96 1 0 0 0 0 54 97 1 0 0 0 0 M CHG 1 1 1 M END $$$$ DR2725 PNB-D-glucuronide -OEChem-05042004062D 35 36 0 1 0 0 0 0 0999 V2000 5.1350 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.9050 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.0010 3.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.4050 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5950 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2690 -2.0950 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0010 -2.0950 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2690 -1.0950 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0010 -1.0950 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4030 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 28 1 0 0 0 0 4 12 1 0 0 0 0 4 29 1 0 0 0 0 5 13 1 0 0 0 0 5 30 1 0 0 0 0 6 16 1 0 0 0 0 6 33 1 0 0 0 0 7 16 2 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 31 1 0 0 0 0 19 21 2 0 0 0 0 19 32 1 0 0 0 0 20 22 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 M CHG 2 8 -1 10 1 M END $$$$ DR2726 Ircinal A -OEChem-05042004152D 68 72 0 1 0 0 0 0 0999 V2000 4.2892 1.7079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6193 1.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4182 -0.4592 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.6917 -1.3321 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.0212 -0.2921 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1552 0.2079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8873 0.2079 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8120 -1.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1552 1.2079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5281 -1.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8233 -1.3669 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9288 0.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8873 1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0212 1.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3345 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4082 -0.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5970 2.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4615 -2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5901 -0.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4008 -0.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4004 2.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7533 1.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4711 -2.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1877 -0.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4458 -2.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3876 2.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3521 0.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0471 1.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3401 2.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4191 0.6329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5384 0.7543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8112 -1.8839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4285 -1.3299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9361 -1.3863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5870 -1.8193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3503 -2.0338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5161 0.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8234 0.8350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0212 2.3279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7564 -1.0064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8409 -0.1943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7848 0.4535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0283 0.4510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4296 2.7027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0733 1.7088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -2.8149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6462 -1.5091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1939 -0.4148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2892 2.3279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3130 0.1480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -0.3937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5245 3.3096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6425 2.1314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7533 2.3279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4967 -3.4835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5004 -1.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5173 -1.8727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5199 -0.6126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6172 0.1538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8338 -2.5821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3854 -3.0997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4332 3.4835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8869 0.5842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7337 0.8531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6661 1.8164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5176 1.5282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6634 3.0878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 1 0 0 0 1 50 1 0 0 0 0 2 22 2 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 3 16 1 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 1 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 31 1 6 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 32 1 1 0 0 0 8 11 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 18 1 0 0 0 0 11 37 1 1 0 0 0 12 15 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 20 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 21 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 23 2 0 0 0 0 18 47 1 0 0 0 0 19 25 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 24 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 27 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 26 1 0 0 0 0 23 56 1 0 0 0 0 24 26 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 28 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 30 2 0 0 0 0 27 63 1 0 0 0 0 28 29 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 M END $$$$ DR2727 Hydroxymanzamine A -OEChem-05042004152D 86 93 0 1 0 0 0 0 0999 V2000 4.2892 0.3349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0106 2.9564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4182 -1.8322 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.6917 -2.7052 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.4289 0.7049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8895 1.8016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0212 -1.6651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1552 -1.1651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8873 -1.1651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8120 -2.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1552 -0.1651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5281 -2.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8233 -2.7400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9288 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8873 -0.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0212 0.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3345 -1.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4082 -1.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5970 0.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4615 -3.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5901 -2.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3873 0.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4008 -1.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4004 1.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4711 -4.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1877 -1.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4458 -3.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8700 1.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3876 1.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3521 -0.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3599 2.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0471 0.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3401 1.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9392 1.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4012 2.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6822 3.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7734 2.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7951 4.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9145 3.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9500 4.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0034 4.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4191 -0.7401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5384 -0.6188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8112 -3.2569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4285 -2.7030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9361 -2.7594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5870 -3.1923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3503 -3.4069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5161 -0.9503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8234 -0.5381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0212 0.9549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7564 -2.3795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8409 -1.5674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7848 -0.9196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0283 -0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4296 1.3296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0733 0.3357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -4.1880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6462 -2.8821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1939 -1.7878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2892 0.9549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3130 -1.2251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.7667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5245 1.9365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6425 0.7583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4967 -4.8566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5004 -2.4895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5173 -3.2458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5199 -1.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6172 -1.2192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8338 -3.9552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3854 -4.4727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7363 2.0048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8869 -0.7888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7337 -0.5200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6661 0.4434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5176 0.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4335 1.3814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6634 1.7148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5592 1.6225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6986 3.0488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3615 4.4998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0101 5.4737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4963 4.7786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5008 3.3091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 1 0 0 0 1 62 1 0 0 0 0 2 40 1 0 0 0 0 2 86 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 3 18 1 0 0 0 0 4 12 1 0 0 0 0 4 17 1 0 0 0 0 4 21 1 0 0 0 0 5 22 2 0 0 0 0 5 35 1 0 0 0 0 6 29 1 0 0 0 0 6 38 1 0 0 0 0 6 79 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 1 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 8 43 1 6 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 44 1 1 0 0 0 10 13 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 16 1 0 0 0 0 11 19 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 20 1 0 0 0 0 13 49 1 1 0 0 0 14 17 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 16 2 0 0 0 0 15 22 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 23 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 24 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 25 2 0 0 0 0 20 59 1 0 0 0 0 21 27 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 29 1 0 0 0 0 23 26 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 30 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 28 1 0 0 0 0 25 67 1 0 0 0 0 26 28 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 31 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 29 32 2 0 0 0 0 30 34 2 0 0 0 0 30 74 1 0 0 0 0 31 33 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 32 36 1 0 0 0 0 32 37 1 0 0 0 0 33 34 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 34 80 1 0 0 0 0 35 36 2 0 0 0 0 35 81 1 0 0 0 0 36 82 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 39 41 2 0 0 0 0 39 83 1 0 0 0 0 40 42 2 0 0 0 0 41 42 1 0 0 0 0 41 84 1 0 0 0 0 42 85 1 0 0 0 0 M END $$$$ DR2728 Bovinic acid -OEChem-05042004152D 52 51 0 0 0 0 0 0 0999 V2000 2.5369 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 -3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 -3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 -3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 -3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7172 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3187 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1413 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5398 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0073 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4058 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8512 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4526 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5832 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1847 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6002 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9713 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1982 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3513 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 52 1 0 0 0 0 2 20 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 12 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 15 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 20 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 16 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 17 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 18 2 0 0 0 0 15 45 1 0 0 0 0 16 19 2 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 M END $$$$ DR2730 Spirapril -OEChem-05042004172D 61 63 0 1 0 0 0 0 0999 V2000 9.6829 -2.1536 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0648 -2.1536 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1928 1.6956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9562 0.6776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5549 1.6956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6270 2.0865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0282 3.1046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3739 -0.0269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2038 1.4866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8739 -1.5658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6829 -0.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3739 -0.0269 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0648 -0.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7861 0.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3739 -3.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3739 -3.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9616 0.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7916 0.6776 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2092 1.3820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3848 -0.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8025 0.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8080 0.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6215 2.1911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 -0.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 -0.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 -1.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0392 2.8956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -2.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -2.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0446 2.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9929 -1.5149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2493 -0.7258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0924 0.5255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4984 -0.7258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7548 -1.5149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3091 -3.7212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9803 -3.2335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7674 -3.2335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4387 -3.7212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1750 0.6128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4559 2.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5737 0.8805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8184 0.0162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1326 -0.8024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9512 -0.4882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7593 -0.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4041 0.3185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3206 1.1792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8512 0.9825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2064 0.5140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 -0.1525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6056 -1.2938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5964 3.1673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8683 3.4915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -1.6324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 -2.7737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 -2.9431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9798 3.4076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 2.7262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1094 2.1744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 14 2 0 0 0 0 4 17 1 0 0 0 0 4 49 1 0 0 0 0 5 17 2 0 0 0 0 6 23 1 0 0 0 0 6 27 1 0 0 0 0 7 23 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 18 9 1 6 0 0 0 19 9 1 1 0 0 0 9 42 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 17 1 6 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 28 1 0 0 0 0 25 52 1 0 0 0 0 26 29 2 0 0 0 0 26 53 1 0 0 0 0 27 31 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 30 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 M END $$$$ DR2734 Manzamine F -OEChem-05042004242D 87 94 0 1 0 0 0 0 0999 V2000 4.5277 0.1990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2491 2.8205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6567 -1.9680 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.9302 -2.8410 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.6674 0.5691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 1.6657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2597 -1.8010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3937 -1.3010 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1257 -1.3010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0505 -2.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0618 -2.8758 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3937 -0.3010 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7666 -2.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1672 -1.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1257 -0.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2597 0.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5730 -2.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6999 -3.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6466 -1.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8354 0.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8286 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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6576 -0.8760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7769 -0.7546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0496 -3.3928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6670 -2.8388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4462 -3.3623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1746 -2.8952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8255 -3.3282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7545 -1.0862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0618 -0.6739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2597 0.8190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9948 -2.5153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0794 -1.7032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8110 -4.5182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3180 -3.9568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0232 -1.0554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2668 -1.0579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6681 1.1938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3117 0.1999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8846 -3.0180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4323 -1.9236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5515 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5.3378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7347 4.6428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7392 3.1732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13 1 1 1 0 0 0 1 66 1 0 0 0 0 2 28 2 0 0 0 0 3 41 1 0 0 0 0 3 87 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 20 1 0 0 0 0 5 14 1 0 0 0 0 5 18 1 0 0 0 0 5 22 1 0 0 0 0 6 25 2 0 0 0 0 6 36 1 0 0 0 0 7 30 1 0 0 0 0 7 39 1 0 0 0 0 7 80 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 1 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 9 44 1 6 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 45 1 1 0 0 0 11 12 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 19 1 0 0 0 0 12 48 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 18 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 17 2 0 0 0 0 16 25 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 24 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 23 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 26 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 29 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 27 1 0 0 0 0 23 64 1 0 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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3876 1.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3521 -0.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3599 2.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0471 0.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3401 1.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9392 1.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4012 2.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6822 3.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7734 2.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7951 4.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9145 3.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9500 4.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0034 4.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4191 -0.7401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5384 -0.6188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8112 -3.2569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4285 -2.7030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9361 -2.7594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5870 -3.1923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3503 -3.4069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5161 -0.9503 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0 0 0 0 0 0 0 0 0 0 14.6613 5.0600 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 13.7953 6.5600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4651 -2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.4400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.5273 4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.9400 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.4400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -5.4400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -5.9400 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 12.0632 7.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 8.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -3.2500 0.0000 H 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0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6772 -2.3574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 6.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1288 4.0850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9258 4.0850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3322 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -6.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3322 7.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5790 -0.4031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9590 -1.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9303 4.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5072 8.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 8.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8872 7.5231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -8.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 1 34 1 0 0 0 0 2 33 1 0 0 0 0 2 35 1 0 0 0 0 33 3 1 1 0 0 0 3 42 1 0 0 0 0 4 37 1 0 0 0 0 4 39 1 0 0 0 0 5 29 1 0 0 0 0 5 87 1 0 0 0 0 31 6 1 6 0 0 0 6 88 1 0 0 0 0 7 38 1 0 0 0 0 48 7 1 6 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 32 9 1 1 0 0 0 9 89 1 0 0 0 0 41 10 1 1 0 0 0 10 96 1 0 0 0 0 11 48 1 0 0 0 0 11 54 1 0 0 0 0 45 12 1 6 0 0 0 12 99 1 0 0 0 0 13 46 1 0 0 0 0 13100 1 0 0 0 0 14 47 1 0 0 0 0 14104 1 0 0 0 0 15 47 2 0 0 0 0 16 49 1 0 0 0 0 16105 1 0 0 0 0 17 50 1 0 0 0 0 17106 1 0 0 0 0 52 18 1 1 0 0 0 18107 1 0 0 0 0 53 19 1 1 0 0 0 19111 1 0 0 0 0 20 51 2 0 0 0 0 21 55 2 0 0 0 0 22 57 1 0 0 0 0 22112 1 0 0 0 0 23 57 2 0 0 0 0 24 27 1 0 0 0 0 24 51 1 0 0 0 0 24 83 1 0 0 0 0 25 40 1 0 0 0 0 25 55 1 0 0 0 0 25 91 1 0 0 0 0 26 27 1 0 0 0 0 26 32 1 0 0 0 0 26 38 1 1 0 0 0 26 59 1 0 0 0 0 27 30 1 0 0 0 0 27 60 1 0 0 0 0 28 31 1 0 0 0 0 28 35 1 0 0 0 0 28 37 1 6 0 0 0 28 61 1 0 0 0 0 29 31 1 0 0 0 0 29 33 1 0 0 0 0 29 43 1 0 0 0 0 30 39 1 6 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 32 34 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 34 46 1 0 0 0 0 34 66 1 0 0 0 0 35 47 1 0 0 0 0 35 67 1 0 0 0 0 36 40 1 0 0 0 0 36 41 1 0 0 0 0 36 42 1 1 0 0 0 36 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 40 45 1 0 0 0 0 40 75 1 0 0 0 0 41 44 1 0 0 0 0 41 76 1 0 0 0 0 42 77 1 0 0 0 0 42 78 1 0 0 0 0 43 80 1 0 0 0 0 43 81 1 0 0 0 0 43 82 1 0 0 0 0 44 49 1 0 0 0 0 44 79 1 0 0 0 0 45 84 1 0 0 0 0 46 85 1 0 0 0 0 46 86 1 0 0 0 0 48 50 1 0 0 0 0 48 90 1 0 0 0 0 49 92 1 0 0 0 0 49 93 1 0 0 0 0 50 52 1 0 0 0 0 50 94 1 0 0 0 0 51 56 1 0 0 0 0 52 53 1 0 0 0 0 52 95 1 0 0 0 0 53 54 1 0 0 0 0 53 97 1 0 0 0 0 54 57 1 0 0 0 0 54 98 1 0 0 0 0 55 58 1 0 0 0 0 56101 1 0 0 0 0 56102 1 0 0 0 0 56103 1 0 0 0 0 58108 1 0 0 0 0 58109 1 0 0 0 0 58110 1 0 0 0 0 M END $$$$ DR2753 Glucose-bisphosphate -OEChem-05042004292D 34 34 0 1 0 0 0 0 0999 V2000 7.1962 1.2035 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7035 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 1.2035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 1.2035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.5695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -1.7965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.2965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 -1.2965 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -0.2965 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.9865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.9865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.3112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.3791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.1065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.4165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.5135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5062 0.6666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.8235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0560 3.1065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 2 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 2 0 0 0 0 3 17 1 0 0 0 0 3 19 1 0 0 0 0 15 4 1 6 0 0 0 4 28 1 0 0 0 0 16 5 1 1 0 0 0 5 29 1 0 0 0 0 19 6 1 6 0 0 0 18 7 1 6 0 0 0 7 30 1 0 0 0 0 8 20 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 17 20 1 1 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 M END $$$$ DR2760 Nitrobenzoate -OEChem-05042004112D 16 16 0 0 0 0 0 0 0999 V2000 3.7320 2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 5 2 0 0 0 0 3 12 1 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 M CHG 3 1 -1 3 -1 5 1 M END $$$$ DR2765 Methylthioribose phosphate -OEChem-05042004182D 28 28 0 1 0 0 0 0 0999 V2000 2.9511 1.2220 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8870 1.2220 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.9190 0.5226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6791 0.2438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8313 -1.8253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0068 -1.8253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0949 2.2001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8652 1.0140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9089 1.4299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4190 -1.0163 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1100 -0.0652 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4190 -1.0163 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7281 -0.0652 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1590 0.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7005 -1.5687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0130 0.5472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0314 -0.9193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8250 0.5472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5394 0.2222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0727 -0.3702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2146 -1.7605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7546 -2.3917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 2.1206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 1.7226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 0.9413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6846 2.3917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0568 0.4244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 2 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 13 1 0 0 0 0 10 5 1 6 0 0 0 5 22 1 0 0 0 0 12 6 1 6 0 0 0 6 23 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 M END $$$$ DR2780 Bacitracin -OEChem-05042004052D 204206 0 1 0 0 0 0 0999 V2000 12.0429 0.0000 0.0000 Zn 0 0 0 0 0 0 0 0 0 0 0 0 20.5478 13.2177 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.2188 9.7069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1511 6.9280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1792 4.7688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2799 7.8017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5348 5.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3014 10.7872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0446 11.4563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1932 8.0596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8856 12.7435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4239 11.7258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7751 14.2404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1914 12.3834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1017 14.2404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8454 14.7685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4234 14.3424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6045 12.6198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6836 8.0596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1209 9.0888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9384 5.6120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6693 6.6933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7662 9.1399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2075 6.6933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.2035 10.1692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.7169 11.6085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9569 9.3509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2833 12.8288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.7992 11.7701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8646 12.1443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8234 4.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4384 13.5593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6124 8.8057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 8.9411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8926 16.1481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3778 8.4197 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 13.5857 7.4416 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.7325 8.3686 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9463 5.7374 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6976 4.7688 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.9199 9.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8603 6.1055 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 14.5368 7.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4267 8.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8571 10.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8151 9.4489 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.3068 7.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8426 6.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3421 5.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4121 4.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4604 9.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.9305 5.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0720 8.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6683 8.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0165 6.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7344 4.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5481 11.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6194 8.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6072 10.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3418 5.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5701 7.4638 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 14.7447 6.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5093 9.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6182 13.4926 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 22.2114 12.5791 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 19.7388 11.8164 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.0123 12.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1634 3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2169 12.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9956 11.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7258 6.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6342 12.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3504 11.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6127 13.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8236 4.3319 0.0000 C 0 0 0 0 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36 39 1 0 0 0 0 36 40 1 0 0 0 0 36 68 1 0 0 0 0 37 38 1 0 0 0 0 37 69 1 0 0 0 0 38 41 1 0 0 0 0 38 70 1 0 0 0 0 39 42 1 0 0 0 0 39 71 1 0 0 0 0 40 48 1 6 0 0 0 40 72 1 0 0 0 0 41 44 1 0 0 0 0 41 73 1 0 0 0 0 42 47 1 0 0 0 0 42 74 1 0 0 0 0 43 76 1 0 0 0 0 43 77 1 0 0 0 0 44 46 1 0 0 0 0 44 75 1 0 0 0 0 45 78 1 0 0 0 0 45 79 1 0 0 0 0 46 49 1 1 0 0 0 46 80 1 0 0 0 0 47 83 1 0 0 0 0 48 86 1 0 0 0 0 48 87 1 0 0 0 0 49 89 1 0 0 0 0 49 90 1 0 0 0 0 50 54 1 0 0 0 0 51 55 1 0 0 0 0 52 56 1 0 0 0 0 53 57 1 0 0 0 0 54 98 1 0 0 0 0 54 99 1 0 0 0 0 54100 1 0 0 0 0 55101 1 0 0 0 0 55102 1 0 0 0 0 55103 1 0 0 0 0 56106 1 0 0 0 0 56107 1 0 0 0 0 56108 1 0 0 0 0 57109 1 0 0 0 0 57110 1 0 0 0 0 57111 1 0 0 0 0 M END $$$$ DR2807 Lactose -OEChem-05042004232D 45 46 0 1 0 0 0 0 0999 V2000 6.8671 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8671 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 6 0 0 0 14 1 1 1 0 0 0 2 14 1 0 0 0 0 2 19 1 0 0 0 0 3 15 1 0 0 0 0 3 21 1 0 0 0 0 13 4 1 1 0 0 0 4 38 1 0 0 0 0 16 5 1 6 0 0 0 5 39 1 0 0 0 0 17 6 1 1 0 0 0 6 40 1 0 0 0 0 18 7 1 1 0 0 0 7 41 1 0 0 0 0 20 8 1 6 0 0 0 8 42 1 0 0 0 0 21 9 1 1 0 0 0 9 43 1 0 0 0 0 10 22 1 0 0 0 0 10 44 1 0 0 0 0 11 23 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 24 1 0 0 0 0 13 20 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 22 1 1 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 19 23 1 1 0 0 0 19 31 1 0 0 0 0 20 21 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 M END $$$$ DR2809 NSC-14983 -OEChem-05042004302D 20 19 0 1 0 0 0 0 0999 V2000 6.8671 0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5244 -0.2373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9230 -0.9276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 17 1 0 0 0 0 2 11 1 0 0 0 0 2 20 1 0 0 0 0 3 10 2 0 0 0 0 4 11 2 0 0 0 0 5 12 2 0 0 0 0 8 6 1 6 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 M END $$$$ DR2825 Nitroprusside -OEChem-05042003542D 21 10 0 0 0 0 0 0 0999 V2000 4.8059 2.0000 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 3.0739 2.0000 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 6.5380 2.0000 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 3.9399 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9399 1.5000 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 5.6720 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0739 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 2.5000 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 3.9399 2.5000 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 4.8059 1.0000 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 4.8059 3.0000 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 5.6720 1.5000 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 1.0739 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3429 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 7 2 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 8 13 3 0 0 0 0 9 14 3 0 0 0 0 10 15 3 0 0 0 0 11 16 3 0 0 0 0 12 17 3 0 0 0 0 M CHG 8 1 4 2 1 3 1 7 -1 13 -1 14 -1 15 -1 16 -1 M CHG 1 17 -1 M END $$$$ DR2837 PhIP glucuronide -OEChem-05042004272D 49 52 0 1 0 0 0 0 0999 V2000 5.1350 -1.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 -0.1914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6718 -0.1914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 1.6209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.7750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -2.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -2.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 -0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 0.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 0.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1118 -0.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8671 1.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8671 3.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 4.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 3.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8671 5.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3671 4.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 5.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -2.0850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.3950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.3950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9192 0.0873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5225 -0.6946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3044 -1.0914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2471 1.6209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6771 3.0238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9871 4.2190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5571 2.8160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1771 5.6219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7471 4.2190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5571 5.6219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 11 2 1 1 0 0 0 2 36 1 0 0 0 0 12 3 1 6 0 0 0 3 37 1 0 0 0 0 13 4 1 6 0 0 0 4 38 1 0 0 0 0 5 17 1 0 0 0 0 5 43 1 0 0 0 0 6 17 2 0 0 0 0 14 7 1 1 0 0 0 7 16 1 0 0 0 0 7 35 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 8 20 1 0 0 0 0 9 16 2 0 0 0 0 9 19 1 0 0 0 0 10 19 1 0 0 0 0 10 23 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 1 0 0 0 15 34 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 29 2 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 M END $$$$ DR2858 Sudan I -OEChem-05042003552D 31 33 0 0 0 0 0 0 0999 V2000 2.5369 1.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 1.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0218 0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0218 3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4708 1.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4708 3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -1.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 7 1 0 0 0 0 5 10 2 0 0 0 0 6 9 2 0 0 0 0 7 11 2 0 0 0 0 7 20 1 0 0 0 0 8 12 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 13 2 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 0 0 0 0 16 18 2 0 0 0 0 16 27 1 0 0 0 0 17 19 2 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 M END $$$$ DR2862 Sulfacetamide -OEChem-05042004182D 24 24 0 0 0 0 0 0 0999 V2000 3.0000 0.9050 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 1.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.9050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4860 3.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 4.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2460 3.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -3.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 -3.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 4 13 2 0 0 0 0 5 13 1 0 0 0 0 5 17 1 0 0 0 0 6 10 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 9 12 2 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 M END $$$$ DR2890 Ketoprofen glucuronide -OEChem-05042003552D 53 55 0 1 0 0 0 0 0999 V2000 4.5981 -2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -3.5950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 -3.5950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -2.5950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 -2.5950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5950 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3301 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -1.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -0.5581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 3.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 5.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 5.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 13 2 1 1 0 0 0 2 17 1 0 0 0 0 10 3 1 1 0 0 0 3 37 1 0 0 0 0 11 4 1 6 0 0 0 4 38 1 0 0 0 0 12 5 1 6 0 0 0 5 39 1 0 0 0 0 6 15 1 0 0 0 0 6 44 1 0 0 0 0 7 15 2 0 0 0 0 8 17 2 0 0 0 0 9 25 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 1 0 0 0 14 36 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 21 23 2 0 0 0 0 21 46 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 28 50 1 0 0 0 0 29 31 2 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 M END $$$$