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